1-(3-amino-1,2,4-triazol-4-yl)-4-phenoxybutan-1-one

C12H14N4O2 — CID 2195041

IUPAC1-(3-amino-1,2,4-triazol-4-yl)-4-phenoxybutan-1-one
SMILESNc1nncn1C(=O)CCCOc1ccccc1
InChIInChI=1S/C12H14N4O2/c13-12-15-14-9-16(12)11(17)7-4-8-18-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H2,13,15)
InChIKeyYDSCNSHKHFQVHH-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.36
Rot. Bonds5

About 1-(3-amino-1,2,4-triazol-4-yl)-4-phenoxybutan-1-one

1-(3-amino-1,2,4-triazol-4-yl)-4-phenoxybutan-1-one (PubChem CID 2195041) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 1-(3-amino-1,2,4-triazol-4-yl)-4-phenoxybutan-1-one.

Molecular Properties

Compound Name1-(3-amino-1,2,4-triazol-4-yl)-4-phenoxybutan-1-one
PubChem CID2195041
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name1-(3-amino-1,2,4-triazol-4-yl)-4-phenoxybutan-1-one
SMILESNc1nncn1C(=O)CCCOc1ccccc1
InChIInChI=1S/C12H14N4O2/c13-12-15-14-9-16(12)11(17)7-4-8-18-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H2,13,15)
InChIKeyYDSCNSHKHFQVHH-UHFFFAOYSA-N
XLogP1.36
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-methoxyphenoxy)-N-(1H-1,2,4-triazol-5-yl)butanamide
CID 1568913
4-[4-(2,4-dichlorophenoxy)butanoyl]-4H-1,2,4-triazol-3-amine
CID 2215979
4-phenoxy-N-(4H-1,2,4-triazol-3-yl)butanamide
CID 1570043
1-(4-Phenoxybutyl)-1,2,4-triazole
CID 71769157
4-Phenoxy-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]butan-1-one
CID 72145708
4-(4-chlorophenoxy)-N-(1H-1,2,4-triazol-5-yl)butanamide
CID 1565131
1-(3-Amino-4h-1,2,4-triazol-4-yl)-2-phenoxyethanone
CID 879433
4-(4-methylphenoxy)-N-(4H-1,2,4-triazol-3-yl)butanamide
CID 1564870
4-(4-ethylphenoxy)-N-(4H-1,2,4-triazol-3-yl)butanamide
CID 1564947
4-(3-methylphenoxy)-N-(4H-1,2,4-triazol-3-yl)butanamide
CID 1565258
4-phenoxy-N-(1,2,4-triazol-4-yl)butanamide
CID 2111445
4-(4-fluorophenoxy)-N-(1H-1,2,4-triazol-5-yl)butanamide
CID 30864207

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2,4-triazol-4-yl)-4-phenoxybutan-1-one?
The IUPAC name of 1-(3-amino-1,2,4-triazol-4-yl)-4-phenoxybutan-1-one (CID 2195041) is 1-(3-amino-1,2,4-triazol-4-yl)-4-phenoxybutan-1-one.
What is the SMILES notation for 1-(3-amino-1,2,4-triazol-4-yl)-4-phenoxybutan-1-one?
The canonical SMILES for 1-(3-amino-1,2,4-triazol-4-yl)-4-phenoxybutan-1-one is Nc1nncn1C(=O)CCCOc1ccccc1.
What is the InChIKey of 1-(3-amino-1,2,4-triazol-4-yl)-4-phenoxybutan-1-one?
The InChIKey is YDSCNSHKHFQVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c13-12-15-14-9-16(12)11(17)7-4-8-18-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H2,13,15).
What are the key properties of 1-(3-amino-1,2,4-triazol-4-yl)-4-phenoxybutan-1-one?
1-(3-amino-1,2,4-triazol-4-yl)-4-phenoxybutan-1-one has a molecular weight of 246.27 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-1,2,4-triazol-4-yl)-4-phenoxybutan-1-one is sourced from PubChem (CID 2195041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).