3-(1H-indol-3-ylmethyl)-4-methyl-1H-1,2,4-triazol-5-one

C12H12N4O — CID 86272985

IUPAC3-(1H-indol-3-ylmethyl)-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Cc2c[nH]c3ccccc23)n[nH]c1=O
InChIInChI=1S/C12H12N4O/c1-16-11(14-15-12(16)17)6-8-7-13-10-5-3-2-4-9(8)10/h2-5,7,13H,6H2,1H3,(H,15,17)
InChIKeyZLQLETIEOCBLBZ-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.18
Rot. Bonds2

About 3-(1H-indol-3-ylmethyl)-4-methyl-1H-1,2,4-triazol-5-one

3-(1H-indol-3-ylmethyl)-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 86272985) has the molecular formula C12H12N4O and a molecular weight of 228.25 g/mol. Its IUPAC name is 3-(1H-indol-3-ylmethyl)-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(1H-indol-3-ylmethyl)-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID86272985
Molecular FormulaC12H12N4O
Molecular Weight228.25 g/mol
Exact Mass228.10
IUPAC Name3-(1H-indol-3-ylmethyl)-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Cc2c[nH]c3ccccc23)n[nH]c1=O
InChIInChI=1S/C12H12N4O/c1-16-11(14-15-12(16)17)6-8-7-13-10-5-3-2-4-9(8)10/h2-5,7,13H,6H2,1H3,(H,15,17)
InChIKeyZLQLETIEOCBLBZ-UHFFFAOYSA-N
XLogP1.18
TPSA66.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1H-indol-3-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 3287082
4-amino-3-[2-(1H-indol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 11108047
3-ethyl-1H-indole;methanamine
CID 142222050
3-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 141167256
3-ethyl-1H-quinolin-4-one
CID 10374897
3-[[4-(2,5-dimethylpyrazol-3-yl)-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 56712137
1-(1H-indol-3-ylmethyl)pyrimidine-2,4-dione
CID 4297693
3-[(1-methyl-2,3-dihydropyrrol-5-yl)methyl]-1H-indole
CID 141342314
5-(1H-indol-3-ylmethyl)-1-propyltriazole-4-carboxylic acid
CID 82204836
6-bromo-2-[2-(1H-indol-3-yl)ethyl]-4-methyl-1,2,4-triazine-3,5-dione
CID 67159276
5-(1H-indol-3-ylmethyl)-2,2,3-trimethylimidazolidin-4-one;hydrochloride
CID 74830761
4-hydroxy-2-(1H-indol-3-ylmethyl)-1H-pyrimidin-6-one
CID 67282201

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-ylmethyl)-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(1H-indol-3-ylmethyl)-4-methyl-1H-1,2,4-triazol-5-one (CID 86272985) is 3-(1H-indol-3-ylmethyl)-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(1H-indol-3-ylmethyl)-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(1H-indol-3-ylmethyl)-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(Cc2c[nH]c3ccccc23)n[nH]c1=O.
What is the InChIKey of 3-(1H-indol-3-ylmethyl)-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is ZLQLETIEOCBLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O/c1-16-11(14-15-12(16)17)6-8-7-13-10-5-3-2-4-9(8)10/h2-5,7,13H,6H2,1H3,(H,15,17).
What are the key properties of 3-(1H-indol-3-ylmethyl)-4-methyl-1H-1,2,4-triazol-5-one?
3-(1H-indol-3-ylmethyl)-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 228.25 g/mol, XLogP of 1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-ylmethyl)-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 86272985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).