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Chemical ID: 4445504

CCc1ccc(cc1)NC(=O)CSc2nnc(n2CC)c3ccccc3C

Chemical ID:

4445504

Name [?]:

2-[[4-ethyl-5-(o-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)-acetamide

SMILES [?]:

CCc1ccc(cc1)NC(=O)CSc2nnc(n2CC)c3ccccc3C

InChi [?]:

InChI=1/C21H24N4OS/c1-4-16-10-12-17(13-11-16)22-19(26)14-27-21-24-23-20(25(21)5-2)18-9-7-6-8-15(18)3/h6-13H,4-5,14H2,1-3H3,(H,22,26)

InChi Info:

AuxInfo=1/1/N:1,20,27,2,19,24,23,25,22,4,8,5,7,12,26,3,6,21,10,17,14,9,16,15,18,11,13/E:(10,11)(12,13)/rA:27nCCCCCCCCNCOCSCNNCNCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;s17;s21;d22;s23;d24;d21s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₄N₄OS
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	12.7569
Area:	622.713
Solvation:	-2.81095
Coulombic:	-34.8171

Bond Count [?]

All:	29
Single:	20
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	380.508
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	6.29
LogP (Chemaxon):	4.97

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value