2,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)octanamide

C13H24N4O — CID 137394837

IUPAC2,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)octanamide
SMILESCCCCCCC(C)(C)C(=O)NCc1ncn[nH]1
InChIInChI=1S/C13H24N4O/c1-4-5-6-7-8-13(2,3)12(18)14-9-11-15-10-16-17-11/h10H,4-9H2,1-3H3,(H,14,18)(H,15,16,17)
InChIKeyLQBMTWNBXYJWMZ-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.42
Rot. Bonds8

About 2,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)octanamide

2,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)octanamide (PubChem CID 137394837) has the molecular formula C13H24N4O and a molecular weight of 252.36 g/mol. Its IUPAC name is 2,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)octanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)octanamide
PubChem CID137394837
Molecular FormulaC13H24N4O
Molecular Weight252.36 g/mol
Exact Mass252.20
IUPAC Name2,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)octanamide
SMILESCCCCCCC(C)(C)C(=O)NCc1ncn[nH]1
InChIInChI=1S/C13H24N4O/c1-4-5-6-7-8-13(2,3)12(18)14-9-11-15-10-16-17-11/h10H,4-9H2,1-3H3,(H,14,18)(H,15,16,17)
InChIKeyLQBMTWNBXYJWMZ-UHFFFAOYSA-N
XLogP2.42
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.42
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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Related Compounds

N-(2-Ethylhexyl)-1H-1,2,4-triazole-3-carboxamide
CID 580553
N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-4-ethylcyclohexanecarboxamide
CID 50980478
N-[2-(3-cyclopropyl-1,2,4-triazol-4-yl)ethyl]-5,5-dimethylhexanamide
CID 72008992
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]bicyclo[4.1.0]heptane-7-carboxamide
CID 113252233
4-[(2-cyclohexylacetyl)amino]-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)cyclohexane-1-carboxamide
CID 126795725
3,3,5-trimethyl-N-[3-(1-methyl-1,2,4-triazol-3-yl)propyl]cyclohexane-1-carboxamide
CID 126835295
4,4-dimethyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexane-1-carboxamide
CID 132383385
N,1-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)cyclobutane-1-carboxamide
CID 136512967
cis-(1R,3S)-1,2,2,3-tetramethyl-N-(1H-1,2,4-triazol-5-ylmethyl)cyclopentane-1-carboxamide
CID 137995501
N-[(1S)-1-(2-methyl-1,2,4-triazol-3-yl)ethyl]spiro[3.3]heptane-2-carboxamide
CID 164628121
N-[(4H-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)adamantane-1-carboxamide
CID 136513186
N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 78977006

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)octanamide?
The IUPAC name of 2,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)octanamide (CID 137394837) is 2,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)octanamide.
What is the SMILES notation for 2,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)octanamide?
The canonical SMILES for 2,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)octanamide is CCCCCCC(C)(C)C(=O)NCc1ncn[nH]1.
What is the InChIKey of 2,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)octanamide?
The InChIKey is LQBMTWNBXYJWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O/c1-4-5-6-7-8-13(2,3)12(18)14-9-11-15-10-16-17-11/h10H,4-9H2,1-3H3,(H,14,18)(H,15,16,17).
What are the key properties of 2,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)octanamide?
2,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)octanamide has a molecular weight of 252.36 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)octanamide is sourced from PubChem (CID 137394837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).