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Chemical ID: 4211988

Chemical ID:

4211988

Name [?]:

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

SMILES [?]:

CC(C)Cc1[nH]c(nn1)SCC(=O)Nc2ccccc2Cl

InChi [?]:

InChI=1/C14H17ClN4OS/c1-9(2)7-12-17-14(19-18-12)21-8-13(20)16-11-6-4-3-5-10(11)15/h3-6,9H,7-8H2,1-2H3,(H,16,20)(H,17,18,19)

InChi Info:

AuxInfo=1/1/N:1,3,18,17,19,16,4,11,2,20,15,5,12,7,21,14,6,9,8,13,10/E:(1,2)/rA:21nCCCCCNCNNSCCONCCCCCCCl/rB:s1;s2;s2;s4;s5;s6;d7;d5s8;s7;s10;s11;d12;s12;s14;s15;d16;s17;d18;d15s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₇ClN₄OS
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	10.9607
Area:	536.358
Solvation:	-2.44823
Coulombic:	-37.6397

Bond Count [?]

All:	22
Single:	16
Double:	6
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	324.83
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	4.46
LogP (Chemaxon):	2.26

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value