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Chemical ID: 3888734

Chemical ID:

3888734

Name [?]:

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

SMILES [?]:

COc1cc(cc(c1)OC)NC(=O)CSc2nncn2N

InChi [?]:

InChI=1/C12H15N5O3S/c1-19-9-3-8(4-10(5-9)20-2)15-11(18)6-21-12-16-14-7-17(12)13/h3-5,7H,6,13H2,1-2H3,(H,15,18)

InChi Info:

AuxInfo=1/1/N:1,10,4,6,8,14,19,5,3,7,12,16,21,18,11,17,20,13,2,9,15/E:(1,2)(3,4)(9,10)(19,20)/rA:21nCOCCCCCCOCNCOCSCNNCNN/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s5;s11;d12;s12;s14;s15;d16;s17;d18;s16s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₅N₅O₃S
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	6.78911
Area:	505.316
Solvation:	-5.84378
Coulombic:	-53.7412

Bond Count [?]

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

Chemical Properties

Molecular Weight:	309.345
H-Bond Donors:	3
H-Bond Acceptors:	5
XLogP:	0.47
LogP (Chemaxon):	-0.29

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