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Chemical ID: 3934133

Chemical ID:

3934133

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1C)NC(=O)CSc2nnc(n2C)C3CC3

InChi [?]:

InChI=1/C16H20N4OS/c1-10-4-7-13(8-11(10)2)17-14(21)9-22-16-19-18-15(20(16)3)12-5-6-12/h4,7-8,12H,5-6,9H2,1-3H3,(H,17,21)

InChi Info:

AuxInfo=1/1/N:1,8,19,3,21,22,4,6,12,2,7,20,5,10,17,14,9,16,15,18,11,13/E:(5,6)/rA:22nCCCCCCCCNCOCSCNNCNCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s17;s20;s20s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₀N₄OS
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	10.6692
Area:	539.646
Solvation:	-2.82198
Coulombic:	-31.5789

Bond Count [?]

All:	24
Single:	18
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	316.422
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.89
LogP (Chemaxon):	2.91

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