1-[(1-phenyltriazol-4-yl)methyl]-2-propan-2-ylindazol-3-one

C19H19N5O — CID 51361331

IUPAC1-[(1-phenyltriazol-4-yl)methyl]-2-propan-2-ylindazol-3-one
SMILESCC(C)n1c(=O)c2ccccc2n1Cc1cn(-c2ccccc2)nn1
InChIInChI=1S/C19H19N5O/c1-14(2)24-19(25)17-10-6-7-11-18(17)23(24)13-15-12-22(21-20-15)16-8-4-3-5-9-16/h3-12,14H,13H2,1-2H3
InChIKeyXJQQADDFUXYVQA-UHFFFAOYSA-N
MW333.40 g/mol
LogP3.01
Rot. Bonds4

About 1-[(1-phenyltriazol-4-yl)methyl]-2-propan-2-ylindazol-3-one

1-[(1-phenyltriazol-4-yl)methyl]-2-propan-2-ylindazol-3-one (PubChem CID 51361331) has the molecular formula C19H19N5O and a molecular weight of 333.40 g/mol. Its IUPAC name is 1-[(1-phenyltriazol-4-yl)methyl]-2-propan-2-ylindazol-3-one.

Molecular Properties

Compound Name1-[(1-phenyltriazol-4-yl)methyl]-2-propan-2-ylindazol-3-one
PubChem CID51361331
Molecular FormulaC19H19N5O
Molecular Weight333.40 g/mol
Exact Mass333.16
IUPAC Name1-[(1-phenyltriazol-4-yl)methyl]-2-propan-2-ylindazol-3-one
SMILESCC(C)n1c(=O)c2ccccc2n1Cc1cn(-c2ccccc2)nn1
InChIInChI=1S/C19H19N5O/c1-14(2)24-19(25)17-10-6-7-11-18(17)23(24)13-15-12-22(21-20-15)16-8-4-3-5-9-16/h3-12,14H,13H2,1-2H3
InChIKeyXJQQADDFUXYVQA-UHFFFAOYSA-N
XLogP3.01
TPSA57.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-phenyltriazol-4-yl)methyl]-2-propan-2-ylindazol-3-one?
The IUPAC name of 1-[(1-phenyltriazol-4-yl)methyl]-2-propan-2-ylindazol-3-one (CID 51361331) is 1-[(1-phenyltriazol-4-yl)methyl]-2-propan-2-ylindazol-3-one.
What is the SMILES notation for 1-[(1-phenyltriazol-4-yl)methyl]-2-propan-2-ylindazol-3-one?
The canonical SMILES for 1-[(1-phenyltriazol-4-yl)methyl]-2-propan-2-ylindazol-3-one is CC(C)n1c(=O)c2ccccc2n1Cc1cn(-c2ccccc2)nn1.
What is the InChIKey of 1-[(1-phenyltriazol-4-yl)methyl]-2-propan-2-ylindazol-3-one?
The InChIKey is XJQQADDFUXYVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O/c1-14(2)24-19(25)17-10-6-7-11-18(17)23(24)13-15-12-22(21-20-15)16-8-4-3-5-9-16/h3-12,14H,13H2,1-2H3.
What are the key properties of 1-[(1-phenyltriazol-4-yl)methyl]-2-propan-2-ylindazol-3-one?
1-[(1-phenyltriazol-4-yl)methyl]-2-propan-2-ylindazol-3-one has a molecular weight of 333.40 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-phenyltriazol-4-yl)methyl]-2-propan-2-ylindazol-3-one is sourced from PubChem (CID 51361331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).