3-(1,2,4-triazol-1-yl)-N-tridecan-6-ylpropanamide

C18H34N4O — CID 138583537

IUPAC3-(1,2,4-triazol-1-yl)-N-tridecan-6-ylpropanamide
SMILESCCCCCCCC(CCCCC)NC(=O)CCn1cncn1
InChIInChI=1S/C18H34N4O/c1-3-5-7-8-10-12-17(11-9-6-4-2)21-18(23)13-14-22-16-19-15-20-22/h15-17H,3-14H2,1-2H3,(H,21,23)
InChIKeyXHMCPIRSHDICAS-UHFFFAOYSA-N
MW322.50 g/mol
LogP4.09
Rot. Bonds14

About 3-(1,2,4-triazol-1-yl)-N-tridecan-6-ylpropanamide

3-(1,2,4-triazol-1-yl)-N-tridecan-6-ylpropanamide (PubChem CID 138583537) has the molecular formula C18H34N4O and a molecular weight of 322.50 g/mol. Its IUPAC name is 3-(1,2,4-triazol-1-yl)-N-tridecan-6-ylpropanamide.

Molecular Properties

Compound Name3-(1,2,4-triazol-1-yl)-N-tridecan-6-ylpropanamide
PubChem CID138583537
Molecular FormulaC18H34N4O
Molecular Weight322.50 g/mol
Exact Mass322.27
IUPAC Name3-(1,2,4-triazol-1-yl)-N-tridecan-6-ylpropanamide
SMILESCCCCCCCC(CCCCC)NC(=O)CCn1cncn1
InChIInChI=1S/C18H34N4O/c1-3-5-7-8-10-12-17(11-9-6-4-2)21-18(23)13-14-22-16-19-15-20-22/h15-17H,3-14H2,1-2H3,(H,21,23)
InChIKeyXHMCPIRSHDICAS-UHFFFAOYSA-N
XLogP4.09
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.50
LogP ≤ 54.09
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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Frequently Asked Questions

What is the IUPAC name of 3-(1,2,4-triazol-1-yl)-N-tridecan-6-ylpropanamide?
The IUPAC name of 3-(1,2,4-triazol-1-yl)-N-tridecan-6-ylpropanamide (CID 138583537) is 3-(1,2,4-triazol-1-yl)-N-tridecan-6-ylpropanamide.
What is the SMILES notation for 3-(1,2,4-triazol-1-yl)-N-tridecan-6-ylpropanamide?
The canonical SMILES for 3-(1,2,4-triazol-1-yl)-N-tridecan-6-ylpropanamide is CCCCCCCC(CCCCC)NC(=O)CCn1cncn1.
What is the InChIKey of 3-(1,2,4-triazol-1-yl)-N-tridecan-6-ylpropanamide?
The InChIKey is XHMCPIRSHDICAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O/c1-3-5-7-8-10-12-17(11-9-6-4-2)21-18(23)13-14-22-16-19-15-20-22/h15-17H,3-14H2,1-2H3,(H,21,23).
What are the key properties of 3-(1,2,4-triazol-1-yl)-N-tridecan-6-ylpropanamide?
3-(1,2,4-triazol-1-yl)-N-tridecan-6-ylpropanamide has a molecular weight of 322.50 g/mol, XLogP of 4.09, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,4-triazol-1-yl)-N-tridecan-6-ylpropanamide is sourced from PubChem (CID 138583537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).