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Chemical ID: 3934131

Chemical ID:

3934131

Name [?]:

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

SMILES [?]:

Cc1cc(cc(c1)NC(=O)CSc2nnc(n2C)C3CC3)C

InChi [?]:

InChI=1/C16H20N4OS/c1-10-6-11(2)8-13(7-10)17-14(21)9-22-16-19-18-15(20(16)3)12-4-5-12/h6-8,12H,4-5,9H2,1-3H3,(H,17,21)

InChi Info:

AuxInfo=1/1/N:1,22,18,20,21,3,7,5,11,2,4,19,6,9,16,13,8,15,14,17,10,12/E:(1,2)(4,5)(7,8)(10,11)/rA:22nCCCCCCCNCOCSCNNCNCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s16;s19;s19s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	10.7407
Area:	541.622
Solvation:	-2.79985
Coulombic:	-31.6071

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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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