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Chemical ID: 5122009

Chemical ID:

5122009

Name [?]:

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

SMILES [?]:

CCn1c(nnc1SCc2c(cccc2Cl)F)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C17H14Cl2FN3S/c1-2-23-16(11-6-8-12(18)9-7-11)21-22-17(23)24-10-13-14(19)4-3-5-15(13)20/h3-9H,2,10H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,13,14,12,19,23,20,22,9,18,21,10,15,11,4,7,24,16,17,5,6,3,8/E:(6,7)(8,9)/rA:24nCCNCNNCSCCCCCCCClFCCCCCCCl/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;s10;d11;s12;d13;d10s14;s15;s11;s4;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₄Cl₂FN₃S
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	11.9285
Area:	568.275
Solvation:	-2.27837
Coulombic:	-19.6187

Bond Count [?]

All:	26
Single:	18
Double:	8
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	382.283
H-Bond Donors:	0
H-Bond Acceptors:	0
XLogP:	7.33
LogP (Chemaxon):	5.72

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