(1S)-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]cyclohex-3-ene-1-carboxamide

C13H14N6O — CID 97354800

IUPAC(1S)-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]cyclohex-3-ene-1-carboxamide
SMILESO=C(Nc1cc(-n2cncn2)ncn1)[C@@H]1CC=CCC1
InChIInChI=1S/C13H14N6O/c20-13(10-4-2-1-3-5-10)18-11-6-12(16-8-15-11)19-9-14-7-17-19/h1-2,6-10H,3-5H2,(H,15,16,18,20)/t10-/m1/s1
InChIKeyWJUYCOURTXPMHR-SNVBAGLBSA-N
MW270.30 g/mol
LogP1.35
Rot. Bonds3

About (1S)-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]cyclohex-3-ene-1-carboxamide

(1S)-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]cyclohex-3-ene-1-carboxamide (PubChem CID 97354800) has the molecular formula C13H14N6O and a molecular weight of 270.30 g/mol. Its IUPAC name is (1S)-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]cyclohex-3-ene-1-carboxamide
PubChem CID97354800
Molecular FormulaC13H14N6O
Molecular Weight270.30 g/mol
Exact Mass270.12
IUPAC Name(1S)-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]cyclohex-3-ene-1-carboxamide
SMILESO=C(Nc1cc(-n2cncn2)ncn1)[C@@H]1CC=CCC1
InChIInChI=1S/C13H14N6O/c20-13(10-4-2-1-3-5-10)18-11-6-12(16-8-15-11)19-9-14-7-17-19/h1-2,6-10H,3-5H2,(H,15,16,18,20)/t10-/m1/s1
InChIKeyWJUYCOURTXPMHR-SNVBAGLBSA-N
XLogP1.35
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (1S)-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1S)-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]cyclohex-3-ene-1-carboxamide (CID 97354800) is (1S)-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1S)-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1S)-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]cyclohex-3-ene-1-carboxamide is O=C(Nc1cc(-n2cncn2)ncn1)[C@@H]1CC=CCC1.
What is the InChIKey of (1S)-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]cyclohex-3-ene-1-carboxamide?
The InChIKey is WJUYCOURTXPMHR-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H14N6O/c20-13(10-4-2-1-3-5-10)18-11-6-12(16-8-15-11)19-9-14-7-17-19/h1-2,6-10H,3-5H2,(H,15,16,18,20)/t10-/m1/s1.
What are the key properties of (1S)-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]cyclohex-3-ene-1-carboxamide?
(1S)-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]cyclohex-3-ene-1-carboxamide has a molecular weight of 270.30 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 97354800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).