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

C21H23N5O2 — CID 51361329

IUPAC1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-propan-2-ylindazol-3-one
SMILESCOc1ccc(Cn2cc(Cn3c4ccccc4c(=O)n3C(C)C)nn2)cc1
InChIInChI=1S/C21H23N5O2/c1-15(2)26-21(27)19-6-4-5-7-20(19)25(26)14-17-13-24(23-22-17)12-16-8-10-18(28-3)11-9-16/h4-11,13,15H,12,14H2,1-3H3
InChIKeyMFXOZQFUCHCXSP-UHFFFAOYSA-N
MW377.45 g/mol
LogP3.08
Rot. Bonds6

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

1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-propan-2-ylindazol-3-one (PubChem CID 51361329) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-propan-2-ylindazol-3-one.

Molecular Properties

Compound Name1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-propan-2-ylindazol-3-one
PubChem CID51361329
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-propan-2-ylindazol-3-one
SMILESCOc1ccc(Cn2cc(Cn3c4ccccc4c(=O)n3C(C)C)nn2)cc1
InChIInChI=1S/C21H23N5O2/c1-15(2)26-21(27)19-6-4-5-7-20(19)25(26)14-17-13-24(23-22-17)12-16-8-10-18(28-3)11-9-16/h4-11,13,15H,12,14H2,1-3H3
InChIKeyMFXOZQFUCHCXSP-UHFFFAOYSA-N
XLogP3.08
TPSA66.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-propan-2-ylindazol-3-one?
The IUPAC name of 1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-propan-2-ylindazol-3-one (CID 51361329) is 1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-propan-2-ylindazol-3-one.
What is the SMILES notation for 1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-propan-2-ylindazol-3-one?
The canonical SMILES for 1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-propan-2-ylindazol-3-one is COc1ccc(Cn2cc(Cn3c4ccccc4c(=O)n3C(C)C)nn2)cc1.
What is the InChIKey of 1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-propan-2-ylindazol-3-one?
The InChIKey is MFXOZQFUCHCXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-15(2)26-21(27)19-6-4-5-7-20(19)25(26)14-17-13-24(23-22-17)12-16-8-10-18(28-3)11-9-16/h4-11,13,15H,12,14H2,1-3H3.
What are the key properties of 1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-propan-2-ylindazol-3-one?
1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-propan-2-ylindazol-3-one has a molecular weight of 377.45 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-propan-2-ylindazol-3-one is sourced from PubChem (CID 51361329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).