2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol

C12H16N4O — CID 83207793

IUPAC2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol
SMILESCn1cnnc1Cn1cc2c(c1)C(O)CCC2
InChIInChI=1S/C12H16N4O/c1-15-8-13-14-12(15)7-16-5-9-3-2-4-11(17)10(9)6-16/h5-6,8,11,17H,2-4,7H2,1H3
InChIKeyXARNPLUKYUSVDW-UHFFFAOYSA-N
MW232.29 g/mol
LogP1.03
Rot. Bonds2

About 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol

2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol (PubChem CID 83207793) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol.

Molecular Properties

Compound Name2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol
PubChem CID83207793
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol
SMILESCn1cnnc1Cn1cc2c(c1)C(O)CCC2
InChIInChI=1S/C12H16N4O/c1-15-8-13-14-12(15)7-16-5-9-3-2-4-11(17)10(9)6-16/h5-6,8,11,17H,2-4,7H2,1H3
InChIKeyXARNPLUKYUSVDW-UHFFFAOYSA-N
XLogP1.03
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol?
The IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol (CID 83207793) is 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol.
What is the SMILES notation for 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol?
The canonical SMILES for 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol is Cn1cnnc1Cn1cc2c(c1)C(O)CCC2.
What is the InChIKey of 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol?
The InChIKey is XARNPLUKYUSVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-15-8-13-14-12(15)7-16-5-9-3-2-4-11(17)10(9)6-16/h5-6,8,11,17H,2-4,7H2,1H3.
What are the key properties of 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol?
2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol has a molecular weight of 232.29 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol is sourced from PubChem (CID 83207793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).