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Chemical ID: 5296257

Chemical ID:

5296257

Name [?]:

3-(2-chlorophenyl)-4-ethyl-5-(p-tolylmethylsulfanyl)-1,2,4-triazole

SMILES [?]:

CCn1c(nnc1SCc2ccc(cc2)C)c3ccccc3Cl

InChi [?]:

InChI=1/C18H18ClN3S/c1-3-22-17(15-6-4-5-7-16(15)19)20-21-18(22)23-12-14-10-8-13(2)9-11-14/h4-11H,3,12H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,16,2,19,20,18,21,12,14,11,15,9,13,10,17,22,4,7,23,5,6,3,8/E:(8,9)(10,11)/rA:23nCCNCNNCSCCCCCCCCCCCCCCCl/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;s4;s17;d18;s19;d20;d17s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₈ClN₃S
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	12.1634
Area:	553.065
Solvation:	-1.66323
Coulombic:	-16.3174

Bond Count [?]

All:	25
Single:	17
Double:	8
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	343.874
H-Bond Donors:	0
H-Bond Acceptors:	0
XLogP:	6.98
LogP (Chemaxon):	5.53

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value