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Chemical ID: 3854285

CCc1ccccc1NC(=O)CSc2nnc(n2CC)COc3ccc(c(c3)C)Cl

Chemical ID:

3854285

Name [?]:

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

SMILES [?]:

CCc1ccccc1NC(=O)CSc2nnc(n2CC)COc3ccc(c(c3)C)Cl

InChi [?]:

InChI=1/C22H25ClN4O2S/c1-4-16-8-6-7-9-19(16)24-21(28)14-30-22-26-25-20(27(22)5-2)13-29-17-10-11-18(23)15(3)12-17/h6-12H,4-5,13-14H2,1-3H3,(H,24,28)

InChi Info:

AuxInfo=1/1/N:1,20,29,2,19,5,6,4,7,24,25,28,21,12,27,3,23,26,8,17,10,14,30,9,16,15,18,11,22,13/rA:30nCCCCCCCCNCOCSCNNCNCCCOCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;s17;s21;s22;s23;d24;s25;d26;d23s27;s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₅ClN₄O₂S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	13.1652
Area:	696.69
Solvation:	-4.25206
Coulombic:	-41.4405

Bond Count [?]

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

Chemical Properties

Molecular Weight:	444.978
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.17
LogP (Chemaxon):	4.33

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