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Chemical ID: 5411471

Cc1c(cccc1Cl)NC(=O)CSc2nnc(n2C)CC(=O)Nc3ccc(cc3)OC

Chemical ID:

5411471

Name [?]:

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

SMILES [?]:

Cc1c(cccc1Cl)NC(=O)CSc2nnc(n2C)CC(=O)Nc3ccc(cc3)OC

InChi [?]:

InChI=1/C21H22ClN5O3S/c1-13-16(22)5-4-6-17(13)24-20(29)12-31-21-26-25-18(27(21)2)11-19(28)23-14-7-9-15(30-3)10-8-14/h4-10H,11-12H2,1-3H3,(H,23,28)(H,24,29)

InChi Info:

AuxInfo=1/1/N:1,19,31,5,6,4,25,29,26,28,20,12,2,24,27,7,3,17,21,10,14,8,23,9,16,15,18,22,11,30,13/E:(7,8)(9,10)/rA:31nCCCCCCCClNCOCSCNNCNCCCONCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s3;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s17;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;s27;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₂ClN₅O₃S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	11.6069
Area:	701.39
Solvation:	-5.92784
Coulombic:	-57.4936

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	459.95
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	4.13
LogP (Chemaxon):	2.77

Name Annotations

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

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