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

C11H16N4O — CID 64512633

IUPACN-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)cyclohex-3-ene-1-carboxamide
SMILESCN(Cc1ncn[nH]1)C(=O)C1CC=CCC1
InChIInChI=1S/C11H16N4O/c1-15(7-10-12-8-13-14-10)11(16)9-5-3-2-4-6-9/h2-3,8-9H,4-7H2,1H3,(H,12,13,14)
InChIKeyOFTOFBAZHRFEML-UHFFFAOYSA-N
MW220.28 g/mol
LogP1.12
Rot. Bonds3

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

N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)cyclohex-3-ene-1-carboxamide (PubChem CID 64512633) has the molecular formula C11H16N4O and a molecular weight of 220.28 g/mol. Its IUPAC name is N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)cyclohex-3-ene-1-carboxamide
PubChem CID64512633
Molecular FormulaC11H16N4O
Molecular Weight220.28 g/mol
Exact Mass220.13
IUPAC NameN-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)cyclohex-3-ene-1-carboxamide
SMILESCN(Cc1ncn[nH]1)C(=O)C1CC=CCC1
InChIInChI=1S/C11H16N4O/c1-15(7-10-12-8-13-14-10)11(16)9-5-3-2-4-6-9/h2-3,8-9H,4-7H2,1H3,(H,12,13,14)
InChIKeyOFTOFBAZHRFEML-UHFFFAOYSA-N
XLogP1.12
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.28
LogP ≤ 51.12
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-(1H-1,2,4-triazol-5-ylmethyl)cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)cyclohex-3-ene-1-carboxamide (CID 64512633) is N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)cyclohex-3-ene-1-carboxamide is CN(Cc1ncn[nH]1)C(=O)C1CC=CCC1.
What is the InChIKey of N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)cyclohex-3-ene-1-carboxamide?
The InChIKey is OFTOFBAZHRFEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O/c1-15(7-10-12-8-13-14-10)11(16)9-5-3-2-4-6-9/h2-3,8-9H,4-7H2,1H3,(H,12,13,14).
What are the key properties of N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)cyclohex-3-ene-1-carboxamide?
N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)cyclohex-3-ene-1-carboxamide has a molecular weight of 220.28 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 64512633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).