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Chemical ID: 5582009

Chemical ID:

5582009

Name [?]:

3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(3-methoxyphenyl)-4-methyl-1,2,4-triazole

SMILES [?]:

Cn1c(nnc1SCCOc2ccc(cc2)Cl)c3cccc(c3)OC

InChi [?]:

InChI=1/C18H18ClN3O2S/c1-22-17(13-4-3-5-16(12-13)23-2)20-21-18(22)25-11-10-24-15-8-6-14(19)7-9-15/h3-9,12H,10-11H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,25,20,19,21,13,15,12,16,9,8,23,18,14,11,22,3,6,17,4,5,2,24,10,7/E:(6,7)(8,9)/rA:25nCNCNNCSCCOCCCCCCClCCCCCCOC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s14;s3;s18;d19;s20;d21;d18s22;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₈ClN₃O₂S
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	10.8849
Area:	600.649
Solvation:	-4.1313
Coulombic:	-29.1374

Bond Count [?]

All:	27
Single:	19
Double:	8
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	375.873
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	6.26
LogP (Chemaxon):	4.17

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value