2-phenyl-N-(1H-1,2,4-triazol-5-ylmethyl)propan-1-amine

C12H16N4 — CID 60978760

IUPAC2-phenyl-N-(1H-1,2,4-triazol-5-ylmethyl)propan-1-amine
SMILESCC(CNCc1ncn[nH]1)c1ccccc1
InChIInChI=1S/C12H16N4/c1-10(11-5-3-2-4-6-11)7-13-8-12-14-9-15-16-12/h2-6,9-10,13H,7-8H2,1H3,(H,14,15,16)
InChIKeySWBDEOFHCKKZCY-UHFFFAOYSA-N
MW216.29 g/mol
LogP1.70
Rot. Bonds5

About 2-phenyl-N-(1H-1,2,4-triazol-5-ylmethyl)propan-1-amine

2-phenyl-N-(1H-1,2,4-triazol-5-ylmethyl)propan-1-amine (PubChem CID 60978760) has the molecular formula C12H16N4 and a molecular weight of 216.29 g/mol. Its IUPAC name is 2-phenyl-N-(1H-1,2,4-triazol-5-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name2-phenyl-N-(1H-1,2,4-triazol-5-ylmethyl)propan-1-amine
PubChem CID60978760
Molecular FormulaC12H16N4
Molecular Weight216.29 g/mol
Exact Mass216.14
IUPAC Name2-phenyl-N-(1H-1,2,4-triazol-5-ylmethyl)propan-1-amine
SMILESCC(CNCc1ncn[nH]1)c1ccccc1
InChIInChI=1S/C12H16N4/c1-10(11-5-3-2-4-6-11)7-13-8-12-14-9-15-16-12/h2-6,9-10,13H,7-8H2,1H3,(H,14,15,16)
InChIKeySWBDEOFHCKKZCY-UHFFFAOYSA-N
XLogP1.70
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-phenyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
CID 114167990
(2R)-2-phenyl-N-[(2S)-2-phenylpropyl]propan-1-amine
CID 7054159
2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pentan-1-amine
CID 60978609
1-phenyl-1-pyridin-4-yl-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
CID 60979173
N-[(4-ethylphenyl)methyl]-2-phenylpropan-1-amine
CID 43079999
3-methyl-1-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-1-amine
CID 64548527
1-pyridin-2-yl-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
CID 60978592
2-methyl-N-(2-phenylpropyl)propan-1-amine;hydrochloride
CID 17157782
1-(2-ethoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
CID 54884867
1-(2-bromophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
CID 60978097
2-phenyl-N-(quinolin-8-ylmethyl)propan-1-amine
CID 43182084
N',N'-dimethyl-N-[(2R)-2-phenylpropyl]ethane-1,2-diamine
CID 28607795

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-(1H-1,2,4-triazol-5-ylmethyl)propan-1-amine?
The IUPAC name of 2-phenyl-N-(1H-1,2,4-triazol-5-ylmethyl)propan-1-amine (CID 60978760) is 2-phenyl-N-(1H-1,2,4-triazol-5-ylmethyl)propan-1-amine.
What is the SMILES notation for 2-phenyl-N-(1H-1,2,4-triazol-5-ylmethyl)propan-1-amine?
The canonical SMILES for 2-phenyl-N-(1H-1,2,4-triazol-5-ylmethyl)propan-1-amine is CC(CNCc1ncn[nH]1)c1ccccc1.
What is the InChIKey of 2-phenyl-N-(1H-1,2,4-triazol-5-ylmethyl)propan-1-amine?
The InChIKey is SWBDEOFHCKKZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4/c1-10(11-5-3-2-4-6-11)7-13-8-12-14-9-15-16-12/h2-6,9-10,13H,7-8H2,1H3,(H,14,15,16).
What are the key properties of 2-phenyl-N-(1H-1,2,4-triazol-5-ylmethyl)propan-1-amine?
2-phenyl-N-(1H-1,2,4-triazol-5-ylmethyl)propan-1-amine has a molecular weight of 216.29 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-(1H-1,2,4-triazol-5-ylmethyl)propan-1-amine is sourced from PubChem (CID 60978760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).