N-butyl-5-phenyl-1H-1,2,4-triazol-3-amine

C12H16N4 — CID 4266546

IUPACN-butyl-5-phenyl-1H-1,2,4-triazol-3-amine
SMILESCCCCNc1n[nH]c(-c2ccccc2)n1
InChIInChI=1S/C12H16N4/c1-2-3-9-13-12-14-11(15-16-12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H2,13,14,15,16)
InChIKeyRXZHSYKVQJTAIL-UHFFFAOYSA-N
MW216.29 g/mol
LogP2.68
Rot. Bonds5

About N-butyl-5-phenyl-1H-1,2,4-triazol-3-amine

N-butyl-5-phenyl-1H-1,2,4-triazol-3-amine (PubChem CID 4266546) has the molecular formula C12H16N4 and a molecular weight of 216.29 g/mol. Its IUPAC name is N-butyl-5-phenyl-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-butyl-5-phenyl-1H-1,2,4-triazol-3-amine
PubChem CID4266546
Molecular FormulaC12H16N4
Molecular Weight216.29 g/mol
Exact Mass216.14
IUPAC NameN-butyl-5-phenyl-1H-1,2,4-triazol-3-amine
SMILESCCCCNc1n[nH]c(-c2ccccc2)n1
InChIInChI=1S/C12H16N4/c1-2-3-9-13-12-14-11(15-16-12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H2,13,14,15,16)
InChIKeyRXZHSYKVQJTAIL-UHFFFAOYSA-N
XLogP2.68
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-butyl-5-phenyl-1H-1,2,4-triazol-3-amine?
The IUPAC name of N-butyl-5-phenyl-1H-1,2,4-triazol-3-amine (CID 4266546) is N-butyl-5-phenyl-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for N-butyl-5-phenyl-1H-1,2,4-triazol-3-amine?
The canonical SMILES for N-butyl-5-phenyl-1H-1,2,4-triazol-3-amine is CCCCNc1n[nH]c(-c2ccccc2)n1.
What is the InChIKey of N-butyl-5-phenyl-1H-1,2,4-triazol-3-amine?
The InChIKey is RXZHSYKVQJTAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4/c1-2-3-9-13-12-14-11(15-16-12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H2,13,14,15,16).
What are the key properties of N-butyl-5-phenyl-1H-1,2,4-triazol-3-amine?
N-butyl-5-phenyl-1H-1,2,4-triazol-3-amine has a molecular weight of 216.29 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-phenyl-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 4266546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).