N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]cyclohex-3-ene-1-carboxamide

C12H18N4O — CID 47210667

IUPACN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]cyclohex-3-ene-1-carboxamide
SMILESCCn1cnnc1CNC(=O)C1CC=CCC1
InChIInChI=1S/C12H18N4O/c1-2-16-9-14-15-11(16)8-13-12(17)10-6-4-3-5-7-10/h3-4,9-10H,2,5-8H2,1H3,(H,13,17)
InChIKeyKZSXYWZSQOBICA-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.27
Rot. Bonds4

About N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]cyclohex-3-ene-1-carboxamide

N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]cyclohex-3-ene-1-carboxamide (PubChem CID 47210667) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]cyclohex-3-ene-1-carboxamide
PubChem CID47210667
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]cyclohex-3-ene-1-carboxamide
SMILESCCn1cnnc1CNC(=O)C1CC=CCC1
InChIInChI=1S/C12H18N4O/c1-2-16-9-14-15-11(16)8-13-12(17)10-6-4-3-5-7-10/h3-4,9-10H,2,5-8H2,1H3,(H,13,17)
InChIKeyKZSXYWZSQOBICA-UHFFFAOYSA-N
XLogP1.27
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]cyclohex-3-ene-1-carboxamide (CID 47210667) is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]cyclohex-3-ene-1-carboxamide is CCn1cnnc1CNC(=O)C1CC=CCC1.
What is the InChIKey of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is KZSXYWZSQOBICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1-2-16-9-14-15-11(16)8-13-12(17)10-6-4-3-5-7-10/h3-4,9-10H,2,5-8H2,1H3,(H,13,17).
What are the key properties of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]cyclohex-3-ene-1-carboxamide?
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 234.30 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 47210667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).