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Chemical ID: 5350634

Chemical ID:

5350634

Name [?]:

N-(3-chlorophenyl)-2-[(5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanamide

SMILES [?]:

CCc1[nH]c(nn1)SC(C)C(=O)Nc2cccc(c2)Cl

InChi [?]:

InChI=1/C13H15ClN4OS/c1-3-11-16-13(18-17-11)20-8(2)12(19)15-10-6-4-5-9(14)7-10/h4-8H,3H2,1-2H3,(H,15,19)(H,16,17,18)

InChi Info:

AuxInfo=1/1/N:1,10,2,16,17,15,19,9,18,14,3,11,5,20,13,4,7,6,12,8/rA:20cCCCNCNNSCCCONCCCCCCCl/rB:s1;s2;s3;s4;d5;d3s6;s5;s8;s9;s9;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₅ClN₄OS
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	1

ZAP Information [?]

Total:	10.3254
Area:	512.935
Solvation:	-2.49796
Coulombic:	-37.1955

Bond Count [?]

All:	21
Single:	15
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	310.803
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.68
LogP (Chemaxon):	2.72

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value