N-propyl-3-(1,2,4-triazol-1-yl)propan-1-amine

C8H16N4 — CID 61387170

IUPACN-propyl-3-(1,2,4-triazol-1-yl)propan-1-amine
SMILESCCCNCCCn1cncn1
InChIInChI=1S/C8H16N4/c1-2-4-9-5-3-6-12-8-10-7-11-12/h7-9H,2-6H2,1H3
InChIKeyXWDKTFQOSQLNIG-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.67
Rot. Bonds6

About N-propyl-3-(1,2,4-triazol-1-yl)propan-1-amine

N-propyl-3-(1,2,4-triazol-1-yl)propan-1-amine (PubChem CID 61387170) has the molecular formula C8H16N4 and a molecular weight of 168.24 g/mol. Its IUPAC name is N-propyl-3-(1,2,4-triazol-1-yl)propan-1-amine.

Molecular Properties

Compound NameN-propyl-3-(1,2,4-triazol-1-yl)propan-1-amine
PubChem CID61387170
Molecular FormulaC8H16N4
Molecular Weight168.24 g/mol
Exact Mass168.14
IUPAC NameN-propyl-3-(1,2,4-triazol-1-yl)propan-1-amine
SMILESCCCNCCCn1cncn1
InChIInChI=1S/C8H16N4/c1-2-4-9-5-3-6-12-8-10-7-11-12/h7-9H,2-6H2,1H3
InChIKeyXWDKTFQOSQLNIG-UHFFFAOYSA-N
XLogP0.67
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.67
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-propyl-3-(1,2,4-triazol-1-yl)propan-1-amine?
The IUPAC name of N-propyl-3-(1,2,4-triazol-1-yl)propan-1-amine (CID 61387170) is N-propyl-3-(1,2,4-triazol-1-yl)propan-1-amine.
What is the SMILES notation for N-propyl-3-(1,2,4-triazol-1-yl)propan-1-amine?
The canonical SMILES for N-propyl-3-(1,2,4-triazol-1-yl)propan-1-amine is CCCNCCCn1cncn1.
What is the InChIKey of N-propyl-3-(1,2,4-triazol-1-yl)propan-1-amine?
The InChIKey is XWDKTFQOSQLNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4/c1-2-4-9-5-3-6-12-8-10-7-11-12/h7-9H,2-6H2,1H3.
What are the key properties of N-propyl-3-(1,2,4-triazol-1-yl)propan-1-amine?
N-propyl-3-(1,2,4-triazol-1-yl)propan-1-amine has a molecular weight of 168.24 g/mol, XLogP of 0.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-3-(1,2,4-triazol-1-yl)propan-1-amine is sourced from PubChem (CID 61387170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).