1-(1,2,4-benzotriazin-3-yl)-3-methylpyrrolidin-3-ol

C12H14N4O — CID 103357731

IUPAC1-(1,2,4-benzotriazin-3-yl)-3-methylpyrrolidin-3-ol
SMILESCC1(O)CCN(c2nnc3ccccc3n2)C1
InChIInChI=1S/C12H14N4O/c1-12(17)6-7-16(8-12)11-13-9-4-2-3-5-10(9)14-15-11/h2-5,17H,6-8H2,1H3
InChIKeyHCCUSDFHUMZRIU-UHFFFAOYSA-N
MW230.27 g/mol
LogP0.99
Rot. Bonds1

About 1-(1,2,4-benzotriazin-3-yl)-3-methylpyrrolidin-3-ol

1-(1,2,4-benzotriazin-3-yl)-3-methylpyrrolidin-3-ol (PubChem CID 103357731) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is 1-(1,2,4-benzotriazin-3-yl)-3-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name1-(1,2,4-benzotriazin-3-yl)-3-methylpyrrolidin-3-ol
PubChem CID103357731
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC Name1-(1,2,4-benzotriazin-3-yl)-3-methylpyrrolidin-3-ol
SMILESCC1(O)CCN(c2nnc3ccccc3n2)C1
InChIInChI=1S/C12H14N4O/c1-12(17)6-7-16(8-12)11-13-9-4-2-3-5-10(9)14-15-11/h2-5,17H,6-8H2,1H3
InChIKeyHCCUSDFHUMZRIU-UHFFFAOYSA-N
XLogP0.99
TPSA62.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-1-(3-methylquinoxalin-2-yl)pyrrolidin-3-ol
CID 113341930
N'-hydroxy-2-(3-hydroxy-3-methylpyrrolidin-1-yl)quinoline-3-carboximidamide
CID 103356288
methyl 1-(1,2,4-benzotriazin-3-yl)piperidine-4-carboxylate
CID 103204947
1-(1,2,4-benzotriazin-3-yl)pyrrolidin-3-amine
CID 103204643
[4-(1,2,4-benzotriazin-3-yl)-6,6-dimethylmorpholin-2-yl]methanamine
CID 103205240
(3-hydroxy-3-methylpyrrolidin-1-yl)-quinoxalin-2-ylmethanone
CID 103727060
1-(1H-benzimidazol-2-yl)-3-methylpiperidin-3-ol
CID 113343734
1-[1-(1,2,4-benzotriazin-3-yl)piperidin-4-yl]-N-methylmethanamine
CID 103204663
3-methyl-1-[4-(methylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]pyrrolidin-3-ol
CID 103358954
2-(4-hydroxy-4-methylpiperidin-1-yl)quinoline-4-carboxylic acid
CID 81108049
1-(3-hydroxy-3-methylpyrrolidin-1-yl)isoquinoline-4-carboxylic acid
CID 106767710
N-(1-methylcyclopropyl)-1,2,4-benzotriazin-3-amine
CID 103204508

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,4-benzotriazin-3-yl)-3-methylpyrrolidin-3-ol?
The IUPAC name of 1-(1,2,4-benzotriazin-3-yl)-3-methylpyrrolidin-3-ol (CID 103357731) is 1-(1,2,4-benzotriazin-3-yl)-3-methylpyrrolidin-3-ol.
What is the SMILES notation for 1-(1,2,4-benzotriazin-3-yl)-3-methylpyrrolidin-3-ol?
The canonical SMILES for 1-(1,2,4-benzotriazin-3-yl)-3-methylpyrrolidin-3-ol is CC1(O)CCN(c2nnc3ccccc3n2)C1.
What is the InChIKey of 1-(1,2,4-benzotriazin-3-yl)-3-methylpyrrolidin-3-ol?
The InChIKey is HCCUSDFHUMZRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O/c1-12(17)6-7-16(8-12)11-13-9-4-2-3-5-10(9)14-15-11/h2-5,17H,6-8H2,1H3.
What are the key properties of 1-(1,2,4-benzotriazin-3-yl)-3-methylpyrrolidin-3-ol?
1-(1,2,4-benzotriazin-3-yl)-3-methylpyrrolidin-3-ol has a molecular weight of 230.27 g/mol, XLogP of 0.99, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,4-benzotriazin-3-yl)-3-methylpyrrolidin-3-ol is sourced from PubChem (CID 103357731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).