N-[2-(cyclohexen-1-yl)ethyl]-1H-1,2,4-triazole-5-carboxamide

C11H16N4O — CID 535179

IUPACN-[2-(cyclohexen-1-yl)ethyl]-1H-1,2,4-triazole-5-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1ncn[nH]1
InChIInChI=1S/C11H16N4O/c16-11(10-13-8-14-15-10)12-7-6-9-4-2-1-3-5-9/h4,8H,1-3,5-7H2,(H,12,16)(H,13,14,15)
InChIKeyZTURNRVYIVYHGL-UHFFFAOYSA-N
MW220.28 g/mol
LogP1.42
Rot. Bonds4

About N-[2-(cyclohexen-1-yl)ethyl]-1H-1,2,4-triazole-5-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 535179) has the molecular formula C11H16N4O and a molecular weight of 220.28 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID535179
Molecular FormulaC11H16N4O
Molecular Weight220.28 g/mol
Exact Mass220.13
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-1H-1,2,4-triazole-5-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1ncn[nH]1
InChIInChI=1S/C11H16N4O/c16-11(10-13-8-14-15-10)12-7-6-9-4-2-1-3-5-9/h4,8H,1-3,5-7H2,(H,12,16)(H,13,14,15)
InChIKeyZTURNRVYIVYHGL-UHFFFAOYSA-N
XLogP1.42
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.28
LogP ≤ 51.42
H-Bond Donors ≤ 52
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-[2-(cyclohexen-1-yl)ethyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1H-1,2,4-triazole-5-carboxamide (CID 535179) is N-[2-(cyclohexen-1-yl)ethyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-1H-1,2,4-triazole-5-carboxamide is O=C(NCCC1=CCCCC1)c1ncn[nH]1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is ZTURNRVYIVYHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O/c16-11(10-13-8-14-15-10)12-7-6-9-4-2-1-3-5-9/h4,8H,1-3,5-7H2,(H,12,16)(H,13,14,15).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-1H-1,2,4-triazole-5-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 220.28 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 535179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).