2-(cyclopentylmethyl)-4-methyl-1,2,4-triazol-3-one

C9H15N3O — CID 115774444

IUPAC2-(cyclopentylmethyl)-4-methyl-1,2,4-triazol-3-one
SMILESCn1cnn(CC2CCCC2)c1=O
InChIInChI=1S/C9H15N3O/c1-11-7-10-12(9(11)13)6-8-4-2-3-5-8/h7-8H,2-6H2,1H3
InChIKeyIKGPLGJVDHEIMA-UHFFFAOYSA-N
MW181.24 g/mol
LogP0.77
Rot. Bonds2

About 2-(cyclopentylmethyl)-4-methyl-1,2,4-triazol-3-one

2-(cyclopentylmethyl)-4-methyl-1,2,4-triazol-3-one (PubChem CID 115774444) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 2-(cyclopentylmethyl)-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(cyclopentylmethyl)-4-methyl-1,2,4-triazol-3-one
PubChem CID115774444
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name2-(cyclopentylmethyl)-4-methyl-1,2,4-triazol-3-one
SMILESCn1cnn(CC2CCCC2)c1=O
InChIInChI=1S/C9H15N3O/c1-11-7-10-12(9(11)13)6-8-4-2-3-5-8/h7-8H,2-6H2,1H3
InChIKeyIKGPLGJVDHEIMA-UHFFFAOYSA-N
XLogP0.77
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylmethyl)-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-(cyclopentylmethyl)-4-methyl-1,2,4-triazol-3-one (CID 115774444) is 2-(cyclopentylmethyl)-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(cyclopentylmethyl)-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-(cyclopentylmethyl)-4-methyl-1,2,4-triazol-3-one is Cn1cnn(CC2CCCC2)c1=O.
What is the InChIKey of 2-(cyclopentylmethyl)-4-methyl-1,2,4-triazol-3-one?
The InChIKey is IKGPLGJVDHEIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-11-7-10-12(9(11)13)6-8-4-2-3-5-8/h7-8H,2-6H2,1H3.
What are the key properties of 2-(cyclopentylmethyl)-4-methyl-1,2,4-triazol-3-one?
2-(cyclopentylmethyl)-4-methyl-1,2,4-triazol-3-one has a molecular weight of 181.24 g/mol, XLogP of 0.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylmethyl)-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 115774444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).