N-butyl-1,2,4-triazol-4-amine

C6H12N4 — CID 14117888

IUPACN-butyl-1,2,4-triazol-4-amine
SMILESCCCCNn1cnnc1
InChIInChI=1S/C6H12N4/c1-2-3-4-9-10-5-7-8-6-10/h5-6,9H,2-4H2,1H3
InChIKeyNQIOHFMFFLZEAG-UHFFFAOYSA-N
MW140.19 g/mol
LogP0.62
Rot. Bonds4

About N-butyl-1,2,4-triazol-4-amine

N-butyl-1,2,4-triazol-4-amine (PubChem CID 14117888) has the molecular formula C6H12N4 and a molecular weight of 140.19 g/mol. Its IUPAC name is N-butyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound NameN-butyl-1,2,4-triazol-4-amine
PubChem CID14117888
Molecular FormulaC6H12N4
Molecular Weight140.19 g/mol
Exact Mass140.11
IUPAC NameN-butyl-1,2,4-triazol-4-amine
SMILESCCCCNn1cnnc1
InChIInChI=1S/C6H12N4/c1-2-3-4-9-10-5-7-8-6-10/h5-6,9H,2-4H2,1H3
InChIKeyNQIOHFMFFLZEAG-UHFFFAOYSA-N
XLogP0.62
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.19
LogP ≤ 50.62
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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Related Compounds

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CID 14267417
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CID 19994970
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Frequently Asked Questions

What is the IUPAC name of N-butyl-1,2,4-triazol-4-amine?
The IUPAC name of N-butyl-1,2,4-triazol-4-amine (CID 14117888) is N-butyl-1,2,4-triazol-4-amine.
What is the SMILES notation for N-butyl-1,2,4-triazol-4-amine?
The canonical SMILES for N-butyl-1,2,4-triazol-4-amine is CCCCNn1cnnc1.
What is the InChIKey of N-butyl-1,2,4-triazol-4-amine?
The InChIKey is NQIOHFMFFLZEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4/c1-2-3-4-9-10-5-7-8-6-10/h5-6,9H,2-4H2,1H3.
What are the key properties of N-butyl-1,2,4-triazol-4-amine?
N-butyl-1,2,4-triazol-4-amine has a molecular weight of 140.19 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 14117888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).