ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4553036

COc1ccc(cc1)NC(=O)CSc2nnc(n2Cc3ccccc3)Cc4c[nH]c5c4cccc5

Chemical ID:

4553036

Name [?]:

2-[[4-benzyl-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)-acetamide

SMILES [?]:

COc1ccc(cc1)NC(=O)CSc2nnc(n2Cc3ccccc3)Cc4c[nH]c5c4cccc5

InChi [?]:

InChI=1/C27H25N5O2S/c1-34-22-13-11-21(12-14-22)29-26(33)18-35-27-31-30-25(32(27)17-19-7-3-2-4-8-19)15-20-16-28-24-10-6-5-9-23(20)24/h2-14,16,28H,15,17-18H2,1H3,(H,29,33)

InChi Info:

AuxInfo=1/1/N:1,23,22,24,33,34,21,25,32,35,5,7,4,8,26,28,19,12,20,27,6,3,31,30,17,10,14,29,9,16,15,18,11,2,13/E:(3,4)(7,8)(11,12)(13,14)/rA:35nCOCCCCCCNCOCSCNNCNCCCCCCCCCCNCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;s20;d21;s22;d23;d20s24;s17;s26;d27;s28;s29;s27s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₅N₅O₂S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	12.9274
Area:	727.776
Solvation:	-5.26696
Coulombic:	-51.335

Bond Count [?]

All:	39
Single:	26
Double:	13
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	483.586
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.04
LogP (Chemaxon):	5.06

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