6-methyl-3-phenyl-4,8-dihydrooxepino[3,4-d]triazole

C13H13N3O — CID 10680805

IUPAC6-methyl-3-phenyl-4,8-dihydrooxepino[3,4-d]triazole
SMILESCC1=CCc2nnn(-c3ccccc3)c2CO1
InChIInChI=1S/C13H13N3O/c1-10-7-8-12-13(9-17-10)16(15-14-12)11-5-3-2-4-6-11/h2-7H,8-9H2,1H3
InChIKeyKSPOKSGEBUZMLE-UHFFFAOYSA-N
MW227.27 g/mol
LogP2.24
Rot. Bonds1

About 6-methyl-3-phenyl-4,8-dihydrooxepino[3,4-d]triazole

6-methyl-3-phenyl-4,8-dihydrooxepino[3,4-d]triazole (PubChem CID 10680805) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 6-methyl-3-phenyl-4,8-dihydrooxepino[3,4-d]triazole.

Molecular Properties

Compound Name6-methyl-3-phenyl-4,8-dihydrooxepino[3,4-d]triazole
PubChem CID10680805
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name6-methyl-3-phenyl-4,8-dihydrooxepino[3,4-d]triazole
SMILESCC1=CCc2nnn(-c3ccccc3)c2CO1
InChIInChI=1S/C13H13N3O/c1-10-7-8-12-13(9-17-10)16(15-14-12)11-5-3-2-4-6-11/h2-7H,8-9H2,1H3
InChIKeyKSPOKSGEBUZMLE-UHFFFAOYSA-N
XLogP2.24
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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1-phenyl-4H-chromeno[3,4-d]triazole
CID 57387758
5-methyl-1-phenyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine;dihydrochloride
CID 2872006
5-ethyl-1-phenyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine
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5-methyl-1-phenyltriazol-4-ol
CID 15257136
6-methyl-3-phenyl-2,4-dihydro-1,3-oxazine
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5-(4-methylphenyl)-3-phenyltriazol-4-amine
CID 82370748
1-phenyl-5-(1-pyrimidin-2-ylethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine
CID 154770298
5-methyl-1-phenyl-4-(4-phenylphenyl)triazole
CID 140714399
7-methyl-2-(1-phenyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl)-1,3-benzothiazole
CID 167848377
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CID 23258932

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-phenyl-4,8-dihydrooxepino[3,4-d]triazole?
The IUPAC name of 6-methyl-3-phenyl-4,8-dihydrooxepino[3,4-d]triazole (CID 10680805) is 6-methyl-3-phenyl-4,8-dihydrooxepino[3,4-d]triazole.
What is the SMILES notation for 6-methyl-3-phenyl-4,8-dihydrooxepino[3,4-d]triazole?
The canonical SMILES for 6-methyl-3-phenyl-4,8-dihydrooxepino[3,4-d]triazole is CC1=CCc2nnn(-c3ccccc3)c2CO1.
What is the InChIKey of 6-methyl-3-phenyl-4,8-dihydrooxepino[3,4-d]triazole?
The InChIKey is KSPOKSGEBUZMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c1-10-7-8-12-13(9-17-10)16(15-14-12)11-5-3-2-4-6-11/h2-7H,8-9H2,1H3.
What are the key properties of 6-methyl-3-phenyl-4,8-dihydrooxepino[3,4-d]triazole?
6-methyl-3-phenyl-4,8-dihydrooxepino[3,4-d]triazole has a molecular weight of 227.27 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-phenyl-4,8-dihydrooxepino[3,4-d]triazole is sourced from PubChem (CID 10680805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).