3-pentan-3-yl-4-phenyl-1,2,4-triazole

C13H17N3 — CID 115393369

IUPAC3-pentan-3-yl-4-phenyl-1,2,4-triazole
SMILESCCC(CC)c1nncn1-c1ccccc1
InChIInChI=1S/C13H17N3/c1-3-11(4-2)13-15-14-10-16(13)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3
InChIKeyBCOWHRFSPGHEQB-UHFFFAOYSA-N
MW215.30 g/mol
LogP3.17
Rot. Bonds4

About 3-pentan-3-yl-4-phenyl-1,2,4-triazole

3-pentan-3-yl-4-phenyl-1,2,4-triazole (PubChem CID 115393369) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 3-pentan-3-yl-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-pentan-3-yl-4-phenyl-1,2,4-triazole
PubChem CID115393369
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name3-pentan-3-yl-4-phenyl-1,2,4-triazole
SMILESCCC(CC)c1nncn1-c1ccccc1
InChIInChI=1S/C13H17N3/c1-3-11(4-2)13-15-14-10-16(13)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3
InChIKeyBCOWHRFSPGHEQB-UHFFFAOYSA-N
XLogP3.17
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-heptan-4-yl-4-phenyl-1,2,4-triazole
CID 82995820
(1R)-1-(4-phenyl-1,2,4-triazol-3-yl)butan-1-amine
CID 94554781
1-(4-phenyl-1,2,4-triazol-3-yl)pentan-1-amine
CID 62709915
3-(2-methylbutyl)-4-phenyl-1,2,4-triazole
CID 114877681
ethyl 3-methyl-2-(4-phenyl-1,2,4-triazol-3-yl)butanoate
CID 79472323
4-[(2R)-2-amino-2-(4-phenyl-1,2,4-triazol-3-yl)ethyl]phenol
CID 104905997
(1-methylpyrazol-4-yl)-(4-phenyl-1,2,4-triazol-3-yl)methanamine
CID 115289456
4-phenyl-1,2,4-triazol-3-amine
CID 12949094
4-phenyl-3-(propoxymethyl)-1,2,4-triazole
CID 107944041
N-ethyl-2-(4-phenyl-1,2,4-triazol-3-yl)propan-2-amine
CID 62817130
2-methyl-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-amine
CID 81071078
(4-phenyl-1,2,4-triazol-3-yl)methanamine;dihydrochloride
CID 71779094

Frequently Asked Questions

What is the IUPAC name of 3-pentan-3-yl-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-pentan-3-yl-4-phenyl-1,2,4-triazole (CID 115393369) is 3-pentan-3-yl-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-pentan-3-yl-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-pentan-3-yl-4-phenyl-1,2,4-triazole is CCC(CC)c1nncn1-c1ccccc1.
What is the InChIKey of 3-pentan-3-yl-4-phenyl-1,2,4-triazole?
The InChIKey is BCOWHRFSPGHEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-3-11(4-2)13-15-14-10-16(13)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3.
What are the key properties of 3-pentan-3-yl-4-phenyl-1,2,4-triazole?
3-pentan-3-yl-4-phenyl-1,2,4-triazole has a molecular weight of 215.30 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentan-3-yl-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 115393369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).