N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]cyclohex-3-ene-1-carboxamide

C12H18N4O — CID 64511983

IUPACN-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]cyclohex-3-ene-1-carboxamide
SMILESCc1nc(CN(C)C(=O)C2CC=CCC2)n[nH]1
InChIInChI=1S/C12H18N4O/c1-9-13-11(15-14-9)8-16(2)12(17)10-6-4-3-5-7-10/h3-4,10H,5-8H2,1-2H3,(H,13,14,15)
InChIKeyCAOLZVFGJYNUOB-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.43
Rot. Bonds3

About N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]cyclohex-3-ene-1-carboxamide

N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]cyclohex-3-ene-1-carboxamide (PubChem CID 64511983) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]cyclohex-3-ene-1-carboxamide
PubChem CID64511983
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC NameN-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]cyclohex-3-ene-1-carboxamide
SMILESCc1nc(CN(C)C(=O)C2CC=CCC2)n[nH]1
InChIInChI=1S/C12H18N4O/c1-9-13-11(15-14-9)8-16(2)12(17)10-6-4-3-5-7-10/h3-4,10H,5-8H2,1-2H3,(H,13,14,15)
InChIKeyCAOLZVFGJYNUOB-UHFFFAOYSA-N
XLogP1.43
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]cyclohex-3-ene-1-carboxamide (CID 64511983) is N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]cyclohex-3-ene-1-carboxamide is Cc1nc(CN(C)C(=O)C2CC=CCC2)n[nH]1.
What is the InChIKey of N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is CAOLZVFGJYNUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1-9-13-11(15-14-9)8-16(2)12(17)10-6-4-3-5-7-10/h3-4,10H,5-8H2,1-2H3,(H,13,14,15).
What are the key properties of N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]cyclohex-3-ene-1-carboxamide?
N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 234.30 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 64511983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).