Chemical ID: 5700827

CCC(C)CC1(NN(C(=N1)S)c2ccccc2)CC
Chemical ID:
5700827
Name [?]:
5-ethyl-5-(2-methylbutyl)-2-phenyl-1H-1,2,4-triazole-3-thiol
SMILES [?]:
CCC(C)CC1(NN(C(=N1)S)c2ccccc2)CC
InChi [?]:
InChI=1/C15H23N3S/c1-4-12(3)11-15(5-2)16-14(19)18(17-15)13-9-7-6-8-10-13/h6-10,12,17H,4-5,11H2,1-3H3,(H,16,19)
InChi Info:
AuxInfo=1/1/N:1,19,4,2,18,15,14,16,13,17,5,3,12,9,6,10,7,8,11/E:(7,8)(9,10)/rA:19cCCCCCCNNCNSCCCCCCCC/rB:s1;s2;s3;s3;s5;s6;s7;s8;s6d9;s9;s8;s12;d13;s14;d15;d12s16;s6;s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H23N3S
All Atoms:19
Heavy Atoms:19
Chiral Atoms:2
ZAP Information [?]
Total:10.2024
Area:462.049
Solvation:-1.3488
Coulombic:-20.6998
Bond Count [?]
All:20
Single:16
Double:4
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:277.429
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.94
LogP (Chemaxon):5.5

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Descriptor Annotations

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