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Chemical ID: 4464178

CCc1cccc(c1NC(=O)CSc2nnc(n2CC)Cc3ccc(cc3)OC)C

Chemical ID:

4464178

Name [?]:

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

SMILES [?]:

CCc1cccc(c1NC(=O)CSc2nnc(n2CC)Cc3ccc(cc3)OC)C

InChi [?]:

InChI=1/C23H28N4O2S/c1-5-18-9-7-8-16(3)22(18)24-21(28)15-30-23-26-25-20(27(23)6-2)14-17-10-12-19(29-4)13-11-17/h7-13H,5-6,14-15H2,1-4H3,(H,24,28)

InChi Info:

AuxInfo=1/1/N:1,20,30,29,2,19,5,6,4,23,27,24,26,21,12,7,22,3,25,17,10,8,14,9,16,15,18,11,28,13/E:(10,11)(12,13)/rA:30nCCCCCCCCNCOCSCNNCNCCCCCCCCCOCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;s17;s21;s22;d23;s24;d25;d22s26;s25;s28;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₈N₄O₂S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	12.207
Area:	672.872
Solvation:	-4.61478
Coulombic:	-39.7942

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	424.56
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.6
LogP (Chemaxon):	3.25

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