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Chemical ID: 6467129

Chemical ID:

6467129

Name [?]:

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

SMILES [?]:

Cn1c(nnc1SCC(=O)Nc2ccccc2)c3ccc(cc3)N

InChi [?]:

InChI=1/C17H17N5OS/c1-22-16(12-7-9-13(18)10-8-12)20-21-17(22)24-11-15(23)19-14-5-3-2-4-6-14/h2-10H,11,18H2,1H3,(H,19,23)

InChi Info:

AuxInfo=1/1/N:1,15,14,16,13,17,19,23,20,22,8,18,21,12,9,3,6,24,11,4,5,2,10,7/E:(3,4)(5,6)(7,8)(9,10)/rA:24nCNCNNCSCCONCCCCCCCCCCCCN/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s3;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₇N₅OS
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	10.6348
Area:	552.454
Solvation:	-3.17655
Coulombic:	-49.8054

Bond Count [?]

All:	26
Single:	17
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	339.416
H-Bond Donors:	3
H-Bond Acceptors:	3
XLogP:	3.71
LogP (Chemaxon):	2.51

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