3-heptan-4-yl-4-phenyl-1H-1,2,4-triazole-5-thione

C15H21N3S — CID 82987878

IUPAC3-heptan-4-yl-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCCCC(CCC)c1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C15H21N3S/c1-3-8-12(9-4-2)14-16-17-15(19)18(14)13-10-6-5-7-11-13/h5-7,10-12H,3-4,8-9H2,1-2H3,(H,17,19)
InChIKeyAFOORIDJWJJSTO-UHFFFAOYSA-N
MW275.42 g/mol
LogP4.61
Rot. Bonds6

About 3-heptan-4-yl-4-phenyl-1H-1,2,4-triazole-5-thione

3-heptan-4-yl-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 82987878) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is 3-heptan-4-yl-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-heptan-4-yl-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID82987878
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC Name3-heptan-4-yl-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCCCC(CCC)c1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C15H21N3S/c1-3-8-12(9-4-2)14-16-17-15(19)18(14)13-10-6-5-7-11-13/h5-7,10-12H,3-4,8-9H2,1-2H3,(H,17,19)
InChIKeyAFOORIDJWJJSTO-UHFFFAOYSA-N
XLogP4.61
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-methyl-4-phenyl-
CID 785151
5-benzyl-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 667526
5-methyl-4-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 891803
4-(2,4-dimethylphenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol
CID 779364
4-phenyl-5-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol
CID 801534
4-(4-methylphenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol
CID 2055391
5-(3-fluorophenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 670483
5-benzyl-4-(2,4-dimethylphenyl)-4H-1,2,4-triazole-3-thiol
CID 2356955
diphenyl-4H-1,2,4-triazole-3-thiol
CID 677540
4-(2,3-Dimethylphenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 829349
5-methyl-4-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 1778809
5-Amino-4-phenyl-4H-(1,2,4)triazole-3-thiol
CID 786455

Frequently Asked Questions

What is the IUPAC name of 3-heptan-4-yl-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-heptan-4-yl-4-phenyl-1H-1,2,4-triazole-5-thione (CID 82987878) is 3-heptan-4-yl-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-heptan-4-yl-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-heptan-4-yl-4-phenyl-1H-1,2,4-triazole-5-thione is CCCC(CCC)c1n[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 3-heptan-4-yl-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is AFOORIDJWJJSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c1-3-8-12(9-4-2)14-16-17-15(19)18(14)13-10-6-5-7-11-13/h5-7,10-12H,3-4,8-9H2,1-2H3,(H,17,19).
What are the key properties of 3-heptan-4-yl-4-phenyl-1H-1,2,4-triazole-5-thione?
3-heptan-4-yl-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 275.42 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptan-4-yl-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 82987878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).