3-tetradecan-7-yl-1,4-dihydro-1,2,4-triazol-5-one

C16H31N3O — CID 146209514

IUPAC3-tetradecan-7-yl-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCCCCCCC(CCCCCC)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C16H31N3O/c1-3-5-7-9-11-13-14(12-10-8-6-4-2)15-17-16(20)19-18-15/h14H,3-13H2,1-2H3,(H2,17,18,19,20)
InChIKeyAGHZRLSGZKYNMQ-UHFFFAOYSA-N
MW281.44 g/mol
LogP4.51
Rot. Bonds12

About 3-tetradecan-7-yl-1,4-dihydro-1,2,4-triazol-5-one

3-tetradecan-7-yl-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 146209514) has the molecular formula C16H31N3O and a molecular weight of 281.44 g/mol. Its IUPAC name is 3-tetradecan-7-yl-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-tetradecan-7-yl-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID146209514
Molecular FormulaC16H31N3O
Molecular Weight281.44 g/mol
Exact Mass281.25
IUPAC Name3-tetradecan-7-yl-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCCCCCCC(CCCCCC)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C16H31N3O/c1-3-5-7-9-11-13-14(12-10-8-6-4-2)15-17-16(20)19-18-15/h14H,3-13H2,1-2H3,(H2,17,18,19,20)
InChIKeyAGHZRLSGZKYNMQ-UHFFFAOYSA-N
XLogP4.51
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-cyclopentyl-1H-1,2,4-triazol-5(4H)-one
CID 136197531
3-[(5-Methyl-10-bicyclo[7.1.0]decanyl)methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137161303
3-(5-Methylundecan-5-yl)-1,4-dihydro-1,2,4-triazol-5-one
CID 137185965
3-(3-Methylhexan-3-yl)-1,4-dihydro-1,2,4-triazol-5-one
CID 143451072
3-(Cyclopentylmethyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 155017924
3-Octan-2-yl-1,4-dihydro-1,2,4-triazol-5-one
CID 155019768
5-(cycloheptylmethyl)-2-methyl-4H-1,2,4-triazol-3-one
CID 172214787
3-[3-(2-Aminoethyl)-4-methylpentyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136011123
3-(5-Amino-3-methylpentyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136011127
3-(3-Methylbutyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136067176
3-(4-Methylcyclohexyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136067187
3-(3-Methylcyclohexyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136067204

Frequently Asked Questions

What is the IUPAC name of 3-tetradecan-7-yl-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-tetradecan-7-yl-1,4-dihydro-1,2,4-triazol-5-one (CID 146209514) is 3-tetradecan-7-yl-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-tetradecan-7-yl-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-tetradecan-7-yl-1,4-dihydro-1,2,4-triazol-5-one is CCCCCCCC(CCCCCC)c1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-tetradecan-7-yl-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is AGHZRLSGZKYNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O/c1-3-5-7-9-11-13-14(12-10-8-6-4-2)15-17-16(20)19-18-15/h14H,3-13H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 3-tetradecan-7-yl-1,4-dihydro-1,2,4-triazol-5-one?
3-tetradecan-7-yl-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 281.44 g/mol, XLogP of 4.51, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tetradecan-7-yl-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 146209514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).