N-[(3-phenyltriazol-4-yl)methyl]propan-1-amine

C12H16N4 — CID 114687766

IUPACN-[(3-phenyltriazol-4-yl)methyl]propan-1-amine
SMILESCCCNCc1cnnn1-c1ccccc1
InChIInChI=1S/C12H16N4/c1-2-8-13-9-12-10-14-15-16(12)11-6-4-3-5-7-11/h3-7,10,13H,2,8-9H2,1H3
InChIKeyUDLROBXMQXPXPB-UHFFFAOYSA-N
MW216.29 g/mol
LogP1.77
Rot. Bonds5

About N-[(3-phenyltriazol-4-yl)methyl]propan-1-amine

N-[(3-phenyltriazol-4-yl)methyl]propan-1-amine (PubChem CID 114687766) has the molecular formula C12H16N4 and a molecular weight of 216.29 g/mol. Its IUPAC name is N-[(3-phenyltriazol-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-phenyltriazol-4-yl)methyl]propan-1-amine
PubChem CID114687766
Molecular FormulaC12H16N4
Molecular Weight216.29 g/mol
Exact Mass216.14
IUPAC NameN-[(3-phenyltriazol-4-yl)methyl]propan-1-amine
SMILESCCCNCc1cnnn1-c1ccccc1
InChIInChI=1S/C12H16N4/c1-2-8-13-9-12-10-14-15-16(12)11-6-4-3-5-7-11/h3-7,10,13H,2,8-9H2,1H3
InChIKeyUDLROBXMQXPXPB-UHFFFAOYSA-N
XLogP1.77
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(3,5-dimethylphenyl)triazol-4-yl]methyl]propan-1-amine
CID 107451222
N-[(3-phenyltriazol-4-yl)methyl]methanesulfonamide
CID 110874281
2-fluoro-5-[5-(propylaminomethyl)triazol-1-yl]benzonitrile
CID 107451547
4-methyl-1-(3-phenyltriazol-4-yl)-N-propylpentan-3-amine
CID 114690410
N-[[3-(3-methylphenyl)triazol-4-yl]methyl]ethanamine
CID 107451191
N-[[3-(2,4,5-trifluorophenyl)triazol-4-yl]methyl]propan-1-amine
CID 107451596
N-[[3-(5-chloro-2-fluorophenyl)triazol-4-yl]methyl]propan-1-amine
CID 107451377
2-(3-phenyltriazol-4-yl)acetaldehyde
CID 114690061
4-methyl-3-[5-(propylaminomethyl)triazol-1-yl]benzonitrile
CID 107451569
N-(2-methoxyethyl)-3-(3-phenyltriazol-4-yl)propan-1-amine
CID 114690353
1-(3-phenyltriazol-4-yl)hexan-3-one
CID 114690267
2-(3-phenyltriazol-4-yl)ethanamine
CID 82200310

Frequently Asked Questions

What is the IUPAC name of N-[(3-phenyltriazol-4-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-phenyltriazol-4-yl)methyl]propan-1-amine (CID 114687766) is N-[(3-phenyltriazol-4-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-phenyltriazol-4-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-phenyltriazol-4-yl)methyl]propan-1-amine is CCCNCc1cnnn1-c1ccccc1.
What is the InChIKey of N-[(3-phenyltriazol-4-yl)methyl]propan-1-amine?
The InChIKey is UDLROBXMQXPXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4/c1-2-8-13-9-12-10-14-15-16(12)11-6-4-3-5-7-11/h3-7,10,13H,2,8-9H2,1H3.
What are the key properties of N-[(3-phenyltriazol-4-yl)methyl]propan-1-amine?
N-[(3-phenyltriazol-4-yl)methyl]propan-1-amine has a molecular weight of 216.29 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-phenyltriazol-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 114687766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).