(2S)-2-methyl-4-(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)-1,4-oxazepane

C16H21N5O — CID 125143203

IUPAC(2S)-2-methyl-4-(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)-1,4-oxazepane
SMILESC=CCn1c(-c2ccccn2)nnc1N1CCCO[C@@H](C)C1
InChIInChI=1S/C16H21N5O/c1-3-9-21-15(14-7-4-5-8-17-14)18-19-16(21)20-10-6-11-22-13(2)12-20/h3-5,7-8,13H,1,6,9-12H2,2H3/t13-/m0/s1
InChIKeyCNQOQXXITWEGHY-ZDUSSCGKSA-N
MW299.38 g/mol
LogP2.14
Rot. Bonds4

About (2S)-2-methyl-4-(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)-1,4-oxazepane

(2S)-2-methyl-4-(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)-1,4-oxazepane (PubChem CID 125143203) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is (2S)-2-methyl-4-(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)-1,4-oxazepane.

Molecular Properties

Compound Name(2S)-2-methyl-4-(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)-1,4-oxazepane
PubChem CID125143203
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name(2S)-2-methyl-4-(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)-1,4-oxazepane
SMILESC=CCn1c(-c2ccccn2)nnc1N1CCCO[C@@H](C)C1
InChIInChI=1S/C16H21N5O/c1-3-9-21-15(14-7-4-5-8-17-14)18-19-16(21)20-10-6-11-22-13(2)12-20/h3-5,7-8,13H,1,6,9-12H2,2H3/t13-/m0/s1
InChIKeyCNQOQXXITWEGHY-ZDUSSCGKSA-N
XLogP2.14
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-methyl-4-(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)-1,4-oxazepane 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 (2S)-2-methyl-4-(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)-1,4-oxazepane?
The IUPAC name of (2S)-2-methyl-4-(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)-1,4-oxazepane (CID 125143203) is (2S)-2-methyl-4-(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)-1,4-oxazepane.
What is the SMILES notation for (2S)-2-methyl-4-(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)-1,4-oxazepane?
The canonical SMILES for (2S)-2-methyl-4-(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)-1,4-oxazepane is C=CCn1c(-c2ccccn2)nnc1N1CCCO[C@@H](C)C1.
What is the InChIKey of (2S)-2-methyl-4-(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)-1,4-oxazepane?
The InChIKey is CNQOQXXITWEGHY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21N5O/c1-3-9-21-15(14-7-4-5-8-17-14)18-19-16(21)20-10-6-11-22-13(2)12-20/h3-5,7-8,13H,1,6,9-12H2,2H3/t13-/m0/s1.
What are the key properties of (2S)-2-methyl-4-(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)-1,4-oxazepane?
(2S)-2-methyl-4-(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)-1,4-oxazepane has a molecular weight of 299.38 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-4-(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)-1,4-oxazepane is sourced from PubChem (CID 125143203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).