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

C9H15N3O — CID 171482318

IUPAC5-(cyclopentylmethyl)-2-methyl-4H-1,2,4-triazol-3-one
SMILESCn1nc(CC2CCCC2)[nH]c1=O
InChIInChI=1S/C9H15N3O/c1-12-9(13)10-8(11-12)6-7-4-2-3-5-7/h7H,2-6H2,1H3,(H,10,11,13)
InChIKeyHNBMPBMROQJIFT-UHFFFAOYSA-N
MW181.24 g/mol
LogP0.84
Rot. Bonds2

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

5-(cyclopentylmethyl)-2-methyl-4H-1,2,4-triazol-3-one (PubChem CID 171482318) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 5-(cyclopentylmethyl)-2-methyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(cyclopentylmethyl)-2-methyl-4H-1,2,4-triazol-3-one
PubChem CID171482318
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name5-(cyclopentylmethyl)-2-methyl-4H-1,2,4-triazol-3-one
SMILESCn1nc(CC2CCCC2)[nH]c1=O
InChIInChI=1S/C9H15N3O/c1-12-9(13)10-8(11-12)6-7-4-2-3-5-7/h7H,2-6H2,1H3,(H,10,11,13)
InChIKeyHNBMPBMROQJIFT-UHFFFAOYSA-N
XLogP0.84
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(cyclopentylmethyl)-2-(2,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-one
CID 171482326
5-[(4,4-difluorocyclohexyl)methyl]-2-methyl-4H-1,2,4-triazol-3-one
CID 171482341
5-(cyclopentylmethyl)-2-(1,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-one
CID 175547922
3-cyclopentyl-4-methyl-1H-1,2,4-triazol-5-one
CID 129980767
3-cyclopentyl-1H-1,2,4-triazol-5(4H)-one
CID 136197531
3-(Cyclopentylmethyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 155017924
5-(cyclopentylmethyl)-2-ethyl-4H-1,2,4-triazol-3-one
CID 171482331
5-(cyclohexylmethyl)-2-methyl-4H-1,2,4-triazol-3-one
CID 171482339
5-(cycloheptylmethyl)-2-ethyl-4H-1,2,4-triazol-3-one
CID 172214786
5-(cycloheptylmethyl)-2-methyl-4H-1,2,4-triazol-3-one
CID 172214787
3-(3-Ethylcyclopentyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136252018
3-(3-Methylcyclopentyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136252211

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopentylmethyl)-2-methyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-(cyclopentylmethyl)-2-methyl-4H-1,2,4-triazol-3-one (CID 171482318) is 5-(cyclopentylmethyl)-2-methyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(cyclopentylmethyl)-2-methyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-(cyclopentylmethyl)-2-methyl-4H-1,2,4-triazol-3-one is Cn1nc(CC2CCCC2)[nH]c1=O.
What is the InChIKey of 5-(cyclopentylmethyl)-2-methyl-4H-1,2,4-triazol-3-one?
The InChIKey is HNBMPBMROQJIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-12-9(13)10-8(11-12)6-7-4-2-3-5-7/h7H,2-6H2,1H3,(H,10,11,13).
What are the key properties of 5-(cyclopentylmethyl)-2-methyl-4H-1,2,4-triazol-3-one?
5-(cyclopentylmethyl)-2-methyl-4H-1,2,4-triazol-3-one has a molecular weight of 181.24 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopentylmethyl)-2-methyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 171482318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).