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Chemical ID: 7313215

Chemical ID:

7313215

Name [?]:

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

SMILES [?]:

CNC(=O)CSc1nc(n(n1)c2ccccc2)C3CC3

InChi [?]:

InChI=1/C14H16N4OS/c1-15-12(19)9-20-14-16-13(10-7-8-10)18(17-14)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,15,19)

InChi Info:

AuxInfo=1/1/N:1,15,14,16,13,17,19,20,5,18,12,3,9,7,2,8,11,10,4,6/E:(3,4)(5,6)(7,8)/rA:20nCNCOCSCNCNNCCCCCCCCC/rB:s1;s2;d3;s3;s5;s6;s7;d8;s9;d7s10;s10;s12;d13;s14;d15;d12s16;s9;s18;s18s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₆N₄OS
All Atoms:	36
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	9.82271
Area:	498.64
Solvation:	-2.64329
Coulombic:	-33.689

Bond Count [?]

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

Chemical Properties

Molecular Weight:	288.369
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	1.72
LogP (Chemaxon):	2.1

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