2-phenyl-2-(5-propyl-1H-1,2,4-triazol-3-yl)ethanamine

C13H18N4 — CID 62882962

IUPAC2-phenyl-2-(5-propyl-1H-1,2,4-triazol-3-yl)ethanamine
SMILESCCCc1nc(C(CN)c2ccccc2)n[nH]1
InChIInChI=1S/C13H18N4/c1-2-6-12-15-13(17-16-12)11(9-14)10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9,14H2,1H3,(H,15,16,17)
InChIKeyPMJJWXUESLHSCI-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.85
Rot. Bonds5

About 2-phenyl-2-(5-propyl-1H-1,2,4-triazol-3-yl)ethanamine

2-phenyl-2-(5-propyl-1H-1,2,4-triazol-3-yl)ethanamine (PubChem CID 62882962) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-phenyl-2-(5-propyl-1H-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound Name2-phenyl-2-(5-propyl-1H-1,2,4-triazol-3-yl)ethanamine
PubChem CID62882962
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC Name2-phenyl-2-(5-propyl-1H-1,2,4-triazol-3-yl)ethanamine
SMILESCCCc1nc(C(CN)c2ccccc2)n[nH]1
InChIInChI=1S/C13H18N4/c1-2-6-12-15-13(17-16-12)11(9-14)10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9,14H2,1H3,(H,15,16,17)
InChIKeyPMJJWXUESLHSCI-UHFFFAOYSA-N
XLogP1.85
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-(5-propyl-1H-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of 2-phenyl-2-(5-propyl-1H-1,2,4-triazol-3-yl)ethanamine (CID 62882962) is 2-phenyl-2-(5-propyl-1H-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for 2-phenyl-2-(5-propyl-1H-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for 2-phenyl-2-(5-propyl-1H-1,2,4-triazol-3-yl)ethanamine is CCCc1nc(C(CN)c2ccccc2)n[nH]1.
What is the InChIKey of 2-phenyl-2-(5-propyl-1H-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is PMJJWXUESLHSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-2-6-12-15-13(17-16-12)11(9-14)10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9,14H2,1H3,(H,15,16,17).
What are the key properties of 2-phenyl-2-(5-propyl-1H-1,2,4-triazol-3-yl)ethanamine?
2-phenyl-2-(5-propyl-1H-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 230.31 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-(5-propyl-1H-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 62882962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).