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Chemical ID: 3934196

Chemical ID:

3934196

Name [?]:

2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-ethyl-6-methyl-phenyl)-acetamide

SMILES [?]:

CCc1cccc(c1NC(=O)CSc2nnc(n2CC)C3CC3)C

InChi [?]:

InChI=1/C18H24N4OS/c1-4-13-8-6-7-12(3)16(13)19-15(23)11-24-18-21-20-17(14-9-10-14)22(18)5-2/h6-8,14H,4-5,9-11H2,1-3H3,(H,19,23)

InChi Info:

AuxInfo=1/1/N:1,20,24,2,19,5,6,4,22,23,12,7,3,21,10,8,17,14,9,16,15,18,11,13/E:(9,10)/rA:24nCCCCCCCCNCOCSCNNCNCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;s17;s21;s21s22;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₄N₄OS
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	11.4391
Area:	569.397
Solvation:	-2.79585
Coulombic:	-32.2359

Bond Count [?]

All:	26
Single:	20
Double:	6
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	344.476
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	4.36
LogP (Chemaxon):	2.35

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