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

C16H17N5 — CID 61167508

IUPACN-(3-phenylpropyl)-2-(1,2,4-triazol-1-yl)pyridin-3-amine
SMILESc1ccc(CCCNc2cccnc2-n2cncn2)cc1
InChIInChI=1S/C16H17N5/c1-2-6-14(7-3-1)8-4-10-18-15-9-5-11-19-16(15)21-13-17-12-20-21/h1-3,5-7,9,11-13,18H,4,8,10H2
InChIKeyKBXQUHYICPQQLT-UHFFFAOYSA-N
MW279.35 g/mol
LogP2.71
Rot. Bonds6

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

N-(3-phenylpropyl)-2-(1,2,4-triazol-1-yl)pyridin-3-amine (PubChem CID 61167508) has the molecular formula C16H17N5 and a molecular weight of 279.35 g/mol. Its IUPAC name is N-(3-phenylpropyl)-2-(1,2,4-triazol-1-yl)pyridin-3-amine.

Molecular Properties

Compound NameN-(3-phenylpropyl)-2-(1,2,4-triazol-1-yl)pyridin-3-amine
PubChem CID61167508
Molecular FormulaC16H17N5
Molecular Weight279.35 g/mol
Exact Mass279.15
IUPAC NameN-(3-phenylpropyl)-2-(1,2,4-triazol-1-yl)pyridin-3-amine
SMILESc1ccc(CCCNc2cccnc2-n2cncn2)cc1
InChIInChI=1S/C16H17N5/c1-2-6-14(7-3-1)8-4-10-18-15-9-5-11-19-16(15)21-13-17-12-20-21/h1-3,5-7,9,11-13,18H,4,8,10H2
InChIKeyKBXQUHYICPQQLT-UHFFFAOYSA-N
XLogP2.71
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-phenylpropyl)-2-(1,2,4-triazol-1-yl)pyridin-3-amine?
The IUPAC name of N-(3-phenylpropyl)-2-(1,2,4-triazol-1-yl)pyridin-3-amine (CID 61167508) is N-(3-phenylpropyl)-2-(1,2,4-triazol-1-yl)pyridin-3-amine.
What is the SMILES notation for N-(3-phenylpropyl)-2-(1,2,4-triazol-1-yl)pyridin-3-amine?
The canonical SMILES for N-(3-phenylpropyl)-2-(1,2,4-triazol-1-yl)pyridin-3-amine is c1ccc(CCCNc2cccnc2-n2cncn2)cc1.
What is the InChIKey of N-(3-phenylpropyl)-2-(1,2,4-triazol-1-yl)pyridin-3-amine?
The InChIKey is KBXQUHYICPQQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5/c1-2-6-14(7-3-1)8-4-10-18-15-9-5-11-19-16(15)21-13-17-12-20-21/h1-3,5-7,9,11-13,18H,4,8,10H2.
What are the key properties of N-(3-phenylpropyl)-2-(1,2,4-triazol-1-yl)pyridin-3-amine?
N-(3-phenylpropyl)-2-(1,2,4-triazol-1-yl)pyridin-3-amine has a molecular weight of 279.35 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-phenylpropyl)-2-(1,2,4-triazol-1-yl)pyridin-3-amine is sourced from PubChem (CID 61167508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).