ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5361354

Cn1c(nnc1SCC(=O)Nc2ccc(c(c2)Cl)Cl)CC(=O)Nc3ccccc3OC

Chemical ID:

5361354

Name [?]:

N-(3,4-dichlorophenyl)-2-[[5-[(2-methoxyphenyl)carbamoylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

SMILES [?]:

Cn1c(nnc1SCC(=O)Nc2ccc(c(c2)Cl)Cl)CC(=O)Nc3ccccc3OC

InChi [?]:

InChI=1/C20H19Cl2N5O3S/c1-27-17(10-18(28)24-15-5-3-4-6-16(15)30-2)25-26-20(27)31-11-19(29)23-12-7-8-13(21)14(22)9-12/h3-9H,10-11H2,1-2H3,(H,23,29)(H,24,28)

InChi Info:

AuxInfo=1/1/N:1,31,26,27,25,28,13,14,17,20,8,12,15,16,24,29,3,21,9,6,19,18,11,23,4,5,2,22,10,30,7/rA:31nCNCNNCSCCONCCCCCCClClCCONCCCCCCOC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s16;s15;s3;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₉Cl₂N₅O₃S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	12.1875
Area:	713.028
Solvation:	-5.63825
Coulombic:	-58.7496

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	480.368
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	4.53
LogP (Chemaxon):	3.47

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