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Chemical ID: 7258679

Chemical ID:

7258679

Name [?]:

N-(4-cyanophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

SMILES [?]:

CC(C(=O)Nc1ccc(cc1)C#N)Sc2nncn2C

InChi [?]:

InChI=1/C13H13N5OS/c1-9(20-13-17-15-8-18(13)2)12(19)16-11-5-3-10(7-14)4-6-11/h3-6,8-9H,1-2H3,(H,16,19)

InChi Info:

AuxInfo=1/1/N:1,20,8,10,7,11,12,18,2,9,6,3,15,13,17,5,16,19,4,14/E:(3,4)(5,6)/rA:20cCCCONCCCCCCCNSCNNCNC/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s9;t12;s2;s14;d15;s16;d17;s15s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₃N₅OS
All Atoms:	33
Heavy Atoms:	20
Chiral Atoms:	1

ZAP Information [?]

Total:	9.16917
Area:	493.613
Solvation:	-3.17115
Coulombic:	-34.6749

Bond Count [?]

All:	21
Single:	14
Double:	6
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	287.341
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	2.59
LogP (Chemaxon):	1.36

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value