ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5391440

Chemical ID:

5391440

Name [?]:

N-(3-chloro-2-methyl-phenyl)-2-[1-(o-tolyl)tetrazol-5-yl]sulfanyl-acetamide

SMILES [?]:

Cc1ccccc1n2c(nnn2)SCC(=O)Nc3cccc(c3C)Cl

InChi [?]:

InChI=1/C17H16ClN5OS/c1-11-6-3-4-9-15(11)23-17(20-21-22-23)25-10-16(24)19-14-8-5-7-13(18)12(14)2/h3-9H,10H2,1-2H3,(H,19,24)

InChi Info:

AuxInfo=1/1/N:1,24,4,5,20,3,21,19,6,14,2,23,22,18,7,15,9,25,17,10,11,12,8,16,13/rA:25nCCCCCCCNCNNNSCCONCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s10;s8d11;s9;s13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₆ClN₅OS
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	11.8887
Area:	573.797
Solvation:	-2.45625
Coulombic:	-28.3865

Bond Count [?]

All:	27
Single:	18
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	373.861
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.88
LogP (Chemaxon):	4.05

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