2-[4-(1H-pyrazol-4-yl)phenyl]-4H-1,2,4-triazol-3-one

C11H9N5O — CID 138620898

IUPAC2-[4-(1H-pyrazol-4-yl)phenyl]-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]cnn1-c1ccc(-c2cn[nH]c2)cc1
InChIInChI=1S/C11H9N5O/c17-11-12-7-15-16(11)10-3-1-8(2-4-10)9-5-13-14-6-9/h1-7H,(H,13,14)(H,12,15,17)
InChIKeyRHXVBKSXZSBVCQ-UHFFFAOYSA-N
MW227.23 g/mol
LogP0.95
Rot. Bonds2

About 2-[4-(1H-pyrazol-4-yl)phenyl]-4H-1,2,4-triazol-3-one

2-[4-(1H-pyrazol-4-yl)phenyl]-4H-1,2,4-triazol-3-one (PubChem CID 138620898) has the molecular formula C11H9N5O and a molecular weight of 227.23 g/mol. Its IUPAC name is 2-[4-(1H-pyrazol-4-yl)phenyl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[4-(1H-pyrazol-4-yl)phenyl]-4H-1,2,4-triazol-3-one
PubChem CID138620898
Molecular FormulaC11H9N5O
Molecular Weight227.23 g/mol
Exact Mass227.08
IUPAC Name2-[4-(1H-pyrazol-4-yl)phenyl]-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]cnn1-c1ccc(-c2cn[nH]c2)cc1
InChIInChI=1S/C11H9N5O/c17-11-12-7-15-16(11)10-3-1-8(2-4-10)9-5-13-14-6-9/h1-7H,(H,13,14)(H,12,15,17)
InChIKeyRHXVBKSXZSBVCQ-UHFFFAOYSA-N
XLogP0.95
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-pyrazol-4-yl)phenyl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-[4-(1H-pyrazol-4-yl)phenyl]-4H-1,2,4-triazol-3-one (CID 138620898) is 2-[4-(1H-pyrazol-4-yl)phenyl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[4-(1H-pyrazol-4-yl)phenyl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-[4-(1H-pyrazol-4-yl)phenyl]-4H-1,2,4-triazol-3-one is O=c1[nH]cnn1-c1ccc(-c2cn[nH]c2)cc1.
What is the InChIKey of 2-[4-(1H-pyrazol-4-yl)phenyl]-4H-1,2,4-triazol-3-one?
The InChIKey is RHXVBKSXZSBVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O/c17-11-12-7-15-16(11)10-3-1-8(2-4-10)9-5-13-14-6-9/h1-7H,(H,13,14)(H,12,15,17).
What are the key properties of 2-[4-(1H-pyrazol-4-yl)phenyl]-4H-1,2,4-triazol-3-one?
2-[4-(1H-pyrazol-4-yl)phenyl]-4H-1,2,4-triazol-3-one has a molecular weight of 227.23 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-pyrazol-4-yl)phenyl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 138620898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).