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Chemical ID: 3934126

Chemical ID:

3934126

Name [?]:

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

SMILES [?]:

CCc1ccc(cc1)NC(=O)CSc2nnc(n2C)C3CC3

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,19,2,4,8,21,22,5,7,12,3,20,6,10,17,14,9,16,15,18,11,13/E:(4,5)(6,7)(8,9)/rA:22nCCCCCCCCNCOCSCNNCNCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;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:	10.8663
Area:	545.975
Solvation:	-2.78308
Coulombic:	-32.1543

Bond Count [?]

All:	24
Single:	18
Double:	6
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	316.422
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.92
LogP (Chemaxon):	2.84

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