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

C13H18N4 — CID 64548497

IUPAC3-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
SMILESc1ccc(CCCNCCc2ncn[nH]2)cc1
InChIInChI=1S/C13H18N4/c1-2-5-12(6-3-1)7-4-9-14-10-8-13-15-11-16-17-13/h1-3,5-6,11,14H,4,7-10H2,(H,15,16,17)
InChIKeyIMOIVHHOSZPENQ-UHFFFAOYSA-N
MW230.32 g/mol
LogP1.57
Rot. Bonds7

About 3-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine

3-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine (PubChem CID 64548497) has the molecular formula C13H18N4 and a molecular weight of 230.32 g/mol. Its IUPAC name is 3-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine.

Molecular Properties

Compound Name3-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
PubChem CID64548497
Molecular FormulaC13H18N4
Molecular Weight230.32 g/mol
Exact Mass230.15
IUPAC Name3-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
SMILESc1ccc(CCCNCCc2ncn[nH]2)cc1
InChIInChI=1S/C13H18N4/c1-2-5-12(6-3-1)7-4-9-14-10-8-13-15-11-16-17-13/h1-3,5-6,11,14H,4,7-10H2,(H,15,16,17)
InChIKeyIMOIVHHOSZPENQ-UHFFFAOYSA-N
XLogP1.57
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.32
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine
CID 64546169
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]hexan-1-amine
CID 64547937
2-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanesulfonamide
CID 64532096
3-phenyl-N-(2-phenylethyl)propan-1-amine;hydrochloride
CID 54603294
2-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 64545677
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine;dihydrochloride
CID 154878724
3-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol
CID 64545789
N-[(3-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64545977
N-[(3-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64547939
N-(3-methylsulfanylpropyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64519754
N-(pyridin-4-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64546351
2-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]aniline
CID 66417495

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine?
The IUPAC name of 3-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine (CID 64548497) is 3-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine.
What is the SMILES notation for 3-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine?
The canonical SMILES for 3-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine is c1ccc(CCCNCCc2ncn[nH]2)cc1.
What is the InChIKey of 3-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine?
The InChIKey is IMOIVHHOSZPENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-2-5-12(6-3-1)7-4-9-14-10-8-13-15-11-16-17-13/h1-3,5-6,11,14H,4,7-10H2,(H,15,16,17).
What are the key properties of 3-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine?
3-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine has a molecular weight of 230.32 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine is sourced from PubChem (CID 64548497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).