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Chemical ID: 5297956

Cc1cc(c(cc1Cl)OC)NC(=O)CSc2nnc(n2CC=C)COc3ccccc3

Chemical ID:

5297956

Name [?]:

2-[[4-allyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methoxy-5-methyl-phenyl)-acetamide

SMILES [?]:

Cc1cc(c(cc1Cl)OC)NC(=O)CSc2nnc(n2CC=C)COc3ccccc3

InChi [?]:

InChI=1/C22H23ClN4O3S/c1-4-10-27-20(13-30-16-8-6-5-7-9-16)25-26-22(27)31-14-21(28)24-18-11-15(2)17(23)12-19(18)29-3/h4-9,11-12H,1,10,13-14H2,2-3H3,(H,24,28)

InChi Info:

AuxInfo=1/1/N:23,1,10,22,29,28,30,27,31,21,3,6,24,14,2,26,7,4,5,19,12,16,8,11,18,17,20,13,9,25,15/E:(6,7)(8,9)/rA:31nCCCCCCCClOCNCOCSCNNCNCCCCOCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;s4;s11;d12;s12;s14;s15;d16;s17;d18;s16s19;s20;s21;d22;s19;s24;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₃ClN₄O₃S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	12.5427
Area:	708.371
Solvation:	-5.16655
Coulombic:	-50.1098

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	458.962
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.59
LogP (Chemaxon):	4.26

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