2-phenyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine

C13H18N4 — CID 114167990

IUPAC2-phenyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
SMILESCC(CNC(C)c1ncn[nH]1)c1ccccc1
InChIInChI=1S/C13H18N4/c1-10(12-6-4-3-5-7-12)8-14-11(2)13-15-9-16-17-13/h3-7,9-11,14H,8H2,1-2H3,(H,15,16,17)
InChIKeyZUXUWCLZFVDZNW-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.26
Rot. Bonds5

About 2-phenyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine

2-phenyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine (PubChem CID 114167990) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-phenyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine.

Molecular Properties

Compound Name2-phenyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
PubChem CID114167990
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC Name2-phenyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
SMILESCC(CNC(C)c1ncn[nH]1)c1ccccc1
InChIInChI=1S/C13H18N4/c1-10(12-6-4-3-5-7-12)8-14-11(2)13-15-9-16-17-13/h3-7,9-11,14H,8H2,1-2H3,(H,15,16,17)
InChIKeyZUXUWCLZFVDZNW-UHFFFAOYSA-N
XLogP2.26
TPSA53.60 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 ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-phenyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butan-1-amine
CID 106281802
2-phenyl-N-(1H-1,2,4-triazol-5-ylmethyl)propan-1-amine
CID 60978760
N-[(2-bromophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 103886572
N-[1-(4-methylphenyl)ethyl]-2-phenylpropan-1-amine
CID 43097751
(R)-phenyl(1H-1,2,4-triazol-5-yl)methanol
CID 40540193
N-[1-(4-iodophenyl)ethyl]-2-phenylpropan-1-amine
CID 43769130
N-[(4-methylphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 103952879
1-phenyl-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 103886618
(2S)-2-phenyl-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 94888605
N-[(3-methoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 113346006
N-[(1S)-1-(3-methylphenyl)ethyl]-2-phenylpropan-1-amine
CID 81364263
(2R)-2-phenyl-N-[(2S)-2-phenylpropyl]propan-1-amine
CID 7054159

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine?
The IUPAC name of 2-phenyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine (CID 114167990) is 2-phenyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine.
What is the SMILES notation for 2-phenyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine?
The canonical SMILES for 2-phenyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine is CC(CNC(C)c1ncn[nH]1)c1ccccc1.
What is the InChIKey of 2-phenyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine?
The InChIKey is ZUXUWCLZFVDZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-10(12-6-4-3-5-7-12)8-14-11(2)13-15-9-16-17-13/h3-7,9-11,14H,8H2,1-2H3,(H,15,16,17).
What are the key properties of 2-phenyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine?
2-phenyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine has a molecular weight of 230.31 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine is sourced from PubChem (CID 114167990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).