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

C12H19N5O — CID 164643058

IUPAC(1S,6S)-6-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]cyclohex-3-ene-1-carboxamide
SMILESCCn1ncnc1CN[C@H]1CC=CC[C@@H]1C(N)=O
InChIInChI=1S/C12H19N5O/c1-2-17-11(15-8-16-17)7-14-10-6-4-3-5-9(10)12(13)18/h3-4,8-10,14H,2,5-7H2,1H3,(H2,13,18)/t9-,10-/m0/s1
InChIKeyRAOJJNZDGITJHB-UWVGGRQHSA-N
MW249.32 g/mol
LogP0.21
Rot. Bonds5

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

(1S,6S)-6-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]cyclohex-3-ene-1-carboxamide (PubChem CID 164643058) has the molecular formula C12H19N5O and a molecular weight of 249.32 g/mol. Its IUPAC name is (1S,6S)-6-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1S,6S)-6-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]cyclohex-3-ene-1-carboxamide
PubChem CID164643058
Molecular FormulaC12H19N5O
Molecular Weight249.32 g/mol
Exact Mass249.16
IUPAC Name(1S,6S)-6-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]cyclohex-3-ene-1-carboxamide
SMILESCCn1ncnc1CN[C@H]1CC=CC[C@@H]1C(N)=O
InChIInChI=1S/C12H19N5O/c1-2-17-11(15-8-16-17)7-14-10-6-4-3-5-9(10)12(13)18/h3-4,8-10,14H,2,5-7H2,1H3,(H2,13,18)/t9-,10-/m0/s1
InChIKeyRAOJJNZDGITJHB-UWVGGRQHSA-N
XLogP0.21
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,6S)-6-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]cyclohex-3-ene-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1S,6S)-6-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]cyclohex-3-ene-1-carboxamide (CID 164643058) is (1S,6S)-6-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1S,6S)-6-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1S,6S)-6-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]cyclohex-3-ene-1-carboxamide is CCn1ncnc1CN[C@H]1CC=CC[C@@H]1C(N)=O.
What is the InChIKey of (1S,6S)-6-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]cyclohex-3-ene-1-carboxamide?
The InChIKey is RAOJJNZDGITJHB-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H19N5O/c1-2-17-11(15-8-16-17)7-14-10-6-4-3-5-9(10)12(13)18/h3-4,8-10,14H,2,5-7H2,1H3,(H2,13,18)/t9-,10-/m0/s1.
What are the key properties of (1S,6S)-6-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]cyclohex-3-ene-1-carboxamide?
(1S,6S)-6-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]cyclohex-3-ene-1-carboxamide has a molecular weight of 249.32 g/mol, XLogP of 0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 164643058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).