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

C9H18N4 — CID 66194520

IUPACN-[(1-propyltriazol-4-yl)methyl]propan-1-amine
SMILESCCCNCc1cn(CCC)nn1
InChIInChI=1S/C9H18N4/c1-3-5-10-7-9-8-13(6-4-2)12-11-9/h8,10H,3-7H2,1-2H3
InChIKeyWBSCSQPJRRKWTC-UHFFFAOYSA-N
MW182.27 g/mol
LogP1.19
Rot. Bonds6

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

N-[(1-propyltriazol-4-yl)methyl]propan-1-amine (PubChem CID 66194520) has the molecular formula C9H18N4 and a molecular weight of 182.27 g/mol. Its IUPAC name is N-[(1-propyltriazol-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(1-propyltriazol-4-yl)methyl]propan-1-amine
PubChem CID66194520
Molecular FormulaC9H18N4
Molecular Weight182.27 g/mol
Exact Mass182.15
IUPAC NameN-[(1-propyltriazol-4-yl)methyl]propan-1-amine
SMILESCCCNCc1cn(CCC)nn1
InChIInChI=1S/C9H18N4/c1-3-5-10-7-9-8-13(6-4-2)12-11-9/h8,10H,3-7H2,1-2H3
InChIKeyWBSCSQPJRRKWTC-UHFFFAOYSA-N
XLogP1.19
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 51.19
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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Frequently Asked Questions

What is the IUPAC name of N-[(1-propyltriazol-4-yl)methyl]propan-1-amine?
The IUPAC name of N-[(1-propyltriazol-4-yl)methyl]propan-1-amine (CID 66194520) is N-[(1-propyltriazol-4-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(1-propyltriazol-4-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(1-propyltriazol-4-yl)methyl]propan-1-amine is CCCNCc1cn(CCC)nn1.
What is the InChIKey of N-[(1-propyltriazol-4-yl)methyl]propan-1-amine?
The InChIKey is WBSCSQPJRRKWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4/c1-3-5-10-7-9-8-13(6-4-2)12-11-9/h8,10H,3-7H2,1-2H3.
What are the key properties of N-[(1-propyltriazol-4-yl)methyl]propan-1-amine?
N-[(1-propyltriazol-4-yl)methyl]propan-1-amine has a molecular weight of 182.27 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-propyltriazol-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 66194520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).