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Chemical ID: 7294261

Chemical ID:

7294261

Name [?]:

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

SMILES [?]:

c1ccc(c(c1)NC(=O)CSc2nnc(n2N)C3CC3)Cl

InChi [?]:

InChI=1/C13H14ClN5OS/c14-9-3-1-2-4-10(9)16-11(20)7-21-13-18-17-12(19(13)15)8-5-6-8/h1-4,8H,5-7,15H2,(H,16,20)

InChi Info:

AuxInfo=1/1/N:2,1,3,6,19,20,10,18,4,5,8,15,12,21,17,7,14,13,16,9,11/E:(5,6)/rA:21nCCCCCCNCOCSCNNCNNCCCCl/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;s11;d12;s13;d14;s12s15;s16;s15;s18;s18s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₄ClN₅OS
All Atoms:	35
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	10.4966
Area:	525.492
Solvation:	-2.64073
Coulombic:	-43.3098

Bond Count [?]

All:	23
Single:	17
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	323.802
H-Bond Donors:	3
H-Bond Acceptors:	3
XLogP:	1.7
LogP (Chemaxon):	1.05

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