3-methyl-4-phenyl-1,2-dihydrotriazol-5-ol

C9H11N3O — CID 59087111

IUPAC3-methyl-4-phenyl-1,2-dihydrotriazol-5-ol
SMILESCN1NNC(O)=C1c1ccccc1
InChIInChI=1S/C9H11N3O/c1-12-8(9(13)10-11-12)7-5-3-2-4-6-7/h2-6,10-11,13H,1H3
InChIKeyXFKPPWVELRRJPB-UHFFFAOYSA-N
MW177.21 g/mol
LogP0.83
Rot. Bonds1

About 3-methyl-4-phenyl-1,2-dihydrotriazol-5-ol

3-methyl-4-phenyl-1,2-dihydrotriazol-5-ol (PubChem CID 59087111) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is 3-methyl-4-phenyl-1,2-dihydrotriazol-5-ol.

Molecular Properties

Compound Name3-methyl-4-phenyl-1,2-dihydrotriazol-5-ol
PubChem CID59087111
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name3-methyl-4-phenyl-1,2-dihydrotriazol-5-ol
SMILESCN1NNC(O)=C1c1ccccc1
InChIInChI=1S/C9H11N3O/c1-12-8(9(13)10-11-12)7-5-3-2-4-6-7/h2-6,10-11,13H,1H3
InChIKeyXFKPPWVELRRJPB-UHFFFAOYSA-N
XLogP0.83
TPSA47.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-phenyl-1,2-dihydrotriazol-5-ol?
The IUPAC name of 3-methyl-4-phenyl-1,2-dihydrotriazol-5-ol (CID 59087111) is 3-methyl-4-phenyl-1,2-dihydrotriazol-5-ol.
What is the SMILES notation for 3-methyl-4-phenyl-1,2-dihydrotriazol-5-ol?
The canonical SMILES for 3-methyl-4-phenyl-1,2-dihydrotriazol-5-ol is CN1NNC(O)=C1c1ccccc1.
What is the InChIKey of 3-methyl-4-phenyl-1,2-dihydrotriazol-5-ol?
The InChIKey is XFKPPWVELRRJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O/c1-12-8(9(13)10-11-12)7-5-3-2-4-6-7/h2-6,10-11,13H,1H3.
What are the key properties of 3-methyl-4-phenyl-1,2-dihydrotriazol-5-ol?
3-methyl-4-phenyl-1,2-dihydrotriazol-5-ol has a molecular weight of 177.21 g/mol, XLogP of 0.83, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-phenyl-1,2-dihydrotriazol-5-ol is sourced from PubChem (CID 59087111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).