Chemical ID: 3847216

CCCCSc1nnc(n1C)c2ccc(cc2)C
Chemical ID:
3847216
Name [?]:
3-butylsulfanyl-4-methyl-5-(p-tolyl)-1,2,4-triazole
SMILES [?]:
CCCCSc1nnc(n1C)c2ccc(cc2)C
InChi [?]:
InChI=1/C14H19N3S/c1-4-5-10-18-14-16-15-13(17(14)3)12-8-6-11(2)7-9-12/h6-9H,4-5,10H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,18,11,2,3,14,16,13,17,4,15,12,9,6,8,7,10,5/E:(6,7)(8,9)/rA:18nCCCCSCNNCNCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;s6s9;s10;s9;s12;d13;s14;d15;d12s16;s15;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H19N3S
All Atoms:18
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:10.7743
Area:478.477
Solvation:-1.1876
Coulombic:-15.2596
Bond Count [?]
All:19
Single:14
Double:5
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:261.387
H-Bond Donors:0
H-Bond Acceptors:0
XLogP:5.78
LogP (Chemaxon):4.1

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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