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

C11H16N4O — CID 64546830

IUPACN-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(NCCc1ncn[nH]1)C1CC=CCC1
InChIInChI=1S/C11H16N4O/c16-11(9-4-2-1-3-5-9)12-7-6-10-13-8-14-15-10/h1-2,8-9H,3-7H2,(H,12,16)(H,13,14,15)
InChIKeyIEGIASQLRXEWOY-UHFFFAOYSA-N
MW220.28 g/mol
LogP0.82
Rot. Bonds4

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

N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclohex-3-ene-1-carboxamide (PubChem CID 64546830) has the molecular formula C11H16N4O and a molecular weight of 220.28 g/mol. Its IUPAC name is N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclohex-3-ene-1-carboxamide
PubChem CID64546830
Molecular FormulaC11H16N4O
Molecular Weight220.28 g/mol
Exact Mass220.13
IUPAC NameN-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(NCCc1ncn[nH]1)C1CC=CCC1
InChIInChI=1S/C11H16N4O/c16-11(9-4-2-1-3-5-9)12-7-6-10-13-8-14-15-10/h1-2,8-9H,3-7H2,(H,12,16)(H,13,14,15)
InChIKeyIEGIASQLRXEWOY-UHFFFAOYSA-N
XLogP0.82
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 ≤ 50.82
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-(1H-1,2,4-triazol-5-yl)ethyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclohex-3-ene-1-carboxamide (CID 64546830) is N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclohex-3-ene-1-carboxamide is O=C(NCCc1ncn[nH]1)C1CC=CCC1.
What is the InChIKey of N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is IEGIASQLRXEWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O/c16-11(9-4-2-1-3-5-9)12-7-6-10-13-8-14-15-10/h1-2,8-9H,3-7H2,(H,12,16)(H,13,14,15).
What are the key properties of N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclohex-3-ene-1-carboxamide?
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 220.28 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 64546830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).