ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6191603

CCOc1ccc(cc1)n2c(nnc2SCC(=O)Nc3ccc(cc3)OC)CNC(=O)c4ccco4

Chemical ID:

6191603

Name [?]:

N-[[4-(4-ethoxyphenyl)-5-[(4-methoxyphenyl)carbamoylmethylsulfanyl]-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide

SMILES [?]:

CCOc1ccc(cc1)n2c(nnc2SCC(=O)Nc3ccc(cc3)OC)CNC(=O)c4ccco4

InChi [?]:

InChI=1/C25H25N5O5S/c1-3-34-20-12-8-18(9-13-20)30-22(15-26-24(32)21-5-4-14-35-21)28-29-25(30)36-16-23(31)27-17-6-10-19(33-2)11-7-17/h4-14H,3,15-16H2,1-2H3,(H,26,32)(H,27,31)

InChi Info:

AuxInfo=1/1/N:1,27,2,34,33,21,25,6,8,22,24,5,9,35,28,16,20,7,23,4,32,11,17,30,14,29,19,12,13,10,18,31,26,3,36,15/E:(6,7)(8,9)(10,11)(12,13)/rA:36nCCOCCCCCCNCNNCSCCONCCCCCCOCCNCOCCCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;s10d13;s14;s15;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s23;s26;s11;s28;s29;d30;s30;d32;s33;d34;s32s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₅N₅O₅S
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	12.7316
Area:	786.479
Solvation:	-6.93041
Coulombic:	-75.8376

Bond Count [?]

All:	39
Single:	27
Double:	12
Rotors:	13
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	507.563
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	4.22
LogP (Chemaxon):	2.14

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value