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Chemical ID: 5441132

Chemical ID:

5441132

Name [?]:

3-[(2-chloro-6-fluoro-phenyl)methylsulfanyl]-4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazole

SMILES [?]:

CCn1c(nnc1SCc2c(cccc2Cl)F)c3cccc(c3)OC

InChi [?]:

InChI=1/C18H17ClFN3OS/c1-3-23-17(12-6-4-7-13(10-12)24-2)21-22-18(23)25-11-14-15(19)8-5-9-16(14)20/h4-10H,3,11H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,25,2,20,13,19,21,14,12,23,9,18,22,10,15,11,4,7,16,17,5,6,3,24,8/rA:25nCCNCNNCSCCCCCCCClFCCCCCCOC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;s10;d11;s12;d13;d10s14;s15;s11;s4;s18;d19;s20;d21;d18s22;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₇ClFN₃OS
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	10.5654
Area:	569.639
Solvation:	-3.67553
Coulombic:	-25.6289

Bond Count [?]

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

Chemical Properties

Molecular Weight:	377.864
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	6.62
LogP (Chemaxon):	4.95

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