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

C8H16N4 — CID 61387138

IUPACN-propan-2-yl-3-(1,2,4-triazol-1-yl)propan-1-amine
SMILESCC(C)NCCCn1cncn1
InChIInChI=1S/C8H16N4/c1-8(2)10-4-3-5-12-7-9-6-11-12/h6-8,10H,3-5H2,1-2H3
InChIKeyPNIGYRXFSAABTR-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.67
Rot. Bonds5

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

N-propan-2-yl-3-(1,2,4-triazol-1-yl)propan-1-amine (PubChem CID 61387138) has the molecular formula C8H16N4 and a molecular weight of 168.24 g/mol. Its IUPAC name is N-propan-2-yl-3-(1,2,4-triazol-1-yl)propan-1-amine.

Molecular Properties

Compound NameN-propan-2-yl-3-(1,2,4-triazol-1-yl)propan-1-amine
PubChem CID61387138
Molecular FormulaC8H16N4
Molecular Weight168.24 g/mol
Exact Mass168.14
IUPAC NameN-propan-2-yl-3-(1,2,4-triazol-1-yl)propan-1-amine
SMILESCC(C)NCCCn1cncn1
InChIInChI=1S/C8H16N4/c1-8(2)10-4-3-5-12-7-9-6-11-12/h6-8,10H,3-5H2,1-2H3
InChIKeyPNIGYRXFSAABTR-UHFFFAOYSA-N
XLogP0.67
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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-propan-2-yl-3-(1,2,4-triazol-1-yl)propan-1-amine?
The IUPAC name of N-propan-2-yl-3-(1,2,4-triazol-1-yl)propan-1-amine (CID 61387138) is N-propan-2-yl-3-(1,2,4-triazol-1-yl)propan-1-amine.
What is the SMILES notation for N-propan-2-yl-3-(1,2,4-triazol-1-yl)propan-1-amine?
The canonical SMILES for N-propan-2-yl-3-(1,2,4-triazol-1-yl)propan-1-amine is CC(C)NCCCn1cncn1.
What is the InChIKey of N-propan-2-yl-3-(1,2,4-triazol-1-yl)propan-1-amine?
The InChIKey is PNIGYRXFSAABTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4/c1-8(2)10-4-3-5-12-7-9-6-11-12/h6-8,10H,3-5H2,1-2H3.
What are the key properties of N-propan-2-yl-3-(1,2,4-triazol-1-yl)propan-1-amine?
N-propan-2-yl-3-(1,2,4-triazol-1-yl)propan-1-amine has a molecular weight of 168.24 g/mol, XLogP of 0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-3-(1,2,4-triazol-1-yl)propan-1-amine is sourced from PubChem (CID 61387138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).