3,3,5-trimethyl-N-[3-(1-methyl-1,2,4-triazol-3-yl)propyl]cyclohexane-1-carboxamide

C16H28N4O — CID 126835295

IUPAC3,3,5-trimethyl-N-[3-(1-methyl-1,2,4-triazol-3-yl)propyl]cyclohexane-1-carboxamide
SMILESCC1CC(C(=O)NCCCc2ncn(C)n2)CC(C)(C)C1
InChIInChI=1S/C16H28N4O/c1-12-8-13(10-16(2,3)9-12)15(21)17-7-5-6-14-18-11-20(4)19-14/h11-13H,5-10H2,1-4H3,(H,17,21)
InChIKeyUVZBJSKJQQRNRO-UHFFFAOYSA-N
MW292.43 g/mol
LogP2.33
Rot. Bonds5

About 3,3,5-trimethyl-N-[3-(1-methyl-1,2,4-triazol-3-yl)propyl]cyclohexane-1-carboxamide

3,3,5-trimethyl-N-[3-(1-methyl-1,2,4-triazol-3-yl)propyl]cyclohexane-1-carboxamide (PubChem CID 126835295) has the molecular formula C16H28N4O and a molecular weight of 292.43 g/mol. Its IUPAC name is 3,3,5-trimethyl-N-[3-(1-methyl-1,2,4-triazol-3-yl)propyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name3,3,5-trimethyl-N-[3-(1-methyl-1,2,4-triazol-3-yl)propyl]cyclohexane-1-carboxamide
PubChem CID126835295
Molecular FormulaC16H28N4O
Molecular Weight292.43 g/mol
Exact Mass292.23
IUPAC Name3,3,5-trimethyl-N-[3-(1-methyl-1,2,4-triazol-3-yl)propyl]cyclohexane-1-carboxamide
SMILESCC1CC(C(=O)NCCCc2ncn(C)n2)CC(C)(C)C1
InChIInChI=1S/C16H28N4O/c1-12-8-13(10-16(2,3)9-12)15(21)17-7-5-6-14-18-11-20(4)19-14/h11-13H,5-10H2,1-4H3,(H,17,21)
InChIKeyUVZBJSKJQQRNRO-UHFFFAOYSA-N
XLogP2.33
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 52.33
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 3,3,5-trimethyl-N-[3-(1-methyl-1,2,4-triazol-3-yl)propyl]cyclohexane-1-carboxamide?
The IUPAC name of 3,3,5-trimethyl-N-[3-(1-methyl-1,2,4-triazol-3-yl)propyl]cyclohexane-1-carboxamide (CID 126835295) is 3,3,5-trimethyl-N-[3-(1-methyl-1,2,4-triazol-3-yl)propyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 3,3,5-trimethyl-N-[3-(1-methyl-1,2,4-triazol-3-yl)propyl]cyclohexane-1-carboxamide?
The canonical SMILES for 3,3,5-trimethyl-N-[3-(1-methyl-1,2,4-triazol-3-yl)propyl]cyclohexane-1-carboxamide is CC1CC(C(=O)NCCCc2ncn(C)n2)CC(C)(C)C1.
What is the InChIKey of 3,3,5-trimethyl-N-[3-(1-methyl-1,2,4-triazol-3-yl)propyl]cyclohexane-1-carboxamide?
The InChIKey is UVZBJSKJQQRNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O/c1-12-8-13(10-16(2,3)9-12)15(21)17-7-5-6-14-18-11-20(4)19-14/h11-13H,5-10H2,1-4H3,(H,17,21).
What are the key properties of 3,3,5-trimethyl-N-[3-(1-methyl-1,2,4-triazol-3-yl)propyl]cyclohexane-1-carboxamide?
3,3,5-trimethyl-N-[3-(1-methyl-1,2,4-triazol-3-yl)propyl]cyclohexane-1-carboxamide has a molecular weight of 292.43 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5-trimethyl-N-[3-(1-methyl-1,2,4-triazol-3-yl)propyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 126835295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).