1-[5-(3-phenylpropyl)-1H-1,2,4-triazol-3-yl]ethanamine

C13H18N4 — CID 82568184

IUPAC1-[5-(3-phenylpropyl)-1H-1,2,4-triazol-3-yl]ethanamine
SMILESCC(N)c1n[nH]c(CCCc2ccccc2)n1
InChIInChI=1S/C13H18N4/c1-10(14)13-15-12(16-17-13)9-5-8-11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9,14H2,1H3,(H,15,16,17)
InChIKeyFVFOTEBKGVZFPA-UHFFFAOYSA-N
MW230.32 g/mol
LogP2.00
Rot. Bonds5

About 1-[5-(3-phenylpropyl)-1H-1,2,4-triazol-3-yl]ethanamine

1-[5-(3-phenylpropyl)-1H-1,2,4-triazol-3-yl]ethanamine (PubChem CID 82568184) has the molecular formula C13H18N4 and a molecular weight of 230.32 g/mol. Its IUPAC name is 1-[5-(3-phenylpropyl)-1H-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name1-[5-(3-phenylpropyl)-1H-1,2,4-triazol-3-yl]ethanamine
PubChem CID82568184
Molecular FormulaC13H18N4
Molecular Weight230.32 g/mol
Exact Mass230.15
IUPAC Name1-[5-(3-phenylpropyl)-1H-1,2,4-triazol-3-yl]ethanamine
SMILESCC(N)c1n[nH]c(CCCc2ccccc2)n1
InChIInChI=1S/C13H18N4/c1-10(14)13-15-12(16-17-13)9-5-8-11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9,14H2,1H3,(H,15,16,17)
InChIKeyFVFOTEBKGVZFPA-UHFFFAOYSA-N
XLogP2.00
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.32
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-butyl-1H-1,2,4-triazol-3-yl)ethanamine
CID 79411817
4-[3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propyl]aniline
CID 96662513
1-[5-[(2-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]ethanamine
CID 66152576
(1S)-1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-phenylethanamine
CID 97288632
(1R)-1-[5-[(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-phenylpropan-1-amine
CID 118879299
2-phenyl-2-(5-propyl-1H-1,2,4-triazol-3-yl)ethanamine
CID 62882962
1-[5-(3-phenylpropyl)-1,3-oxazol-2-yl]ethanamine
CID 65179120
(1S)-1-[5-(pyrazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]ethanamine
CID 97288422
1-[5-[(4-fluorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]ethanamine
CID 66064554
1-[5-(methylsulfonylmethyl)-1H-1,2,4-triazol-3-yl]ethanamine
CID 62951682
5-(3-phenylpropyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazole
CID 82568309
3-(2-phenylethyl)-5-propyl-1H-1,2,4-triazole
CID 61337716

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-phenylpropyl)-1H-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 1-[5-(3-phenylpropyl)-1H-1,2,4-triazol-3-yl]ethanamine (CID 82568184) is 1-[5-(3-phenylpropyl)-1H-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 1-[5-(3-phenylpropyl)-1H-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 1-[5-(3-phenylpropyl)-1H-1,2,4-triazol-3-yl]ethanamine is CC(N)c1n[nH]c(CCCc2ccccc2)n1.
What is the InChIKey of 1-[5-(3-phenylpropyl)-1H-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is FVFOTEBKGVZFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-10(14)13-15-12(16-17-13)9-5-8-11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9,14H2,1H3,(H,15,16,17).
What are the key properties of 1-[5-(3-phenylpropyl)-1H-1,2,4-triazol-3-yl]ethanamine?
1-[5-(3-phenylpropyl)-1H-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 230.32 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-phenylpropyl)-1H-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 82568184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).