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

C10H17N3O — CID 171482339

IUPAC5-(cyclohexylmethyl)-2-methyl-4H-1,2,4-triazol-3-one
SMILESCn1nc(CC2CCCCC2)[nH]c1=O
InChIInChI=1S/C10H17N3O/c1-13-10(14)11-9(12-13)7-8-5-3-2-4-6-8/h8H,2-7H2,1H3,(H,11,12,14)
InChIKeyUXDZQDMDVAVZCA-UHFFFAOYSA-N
MW195.27 g/mol
LogP1.23
Rot. Bonds2

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

5-(cyclohexylmethyl)-2-methyl-4H-1,2,4-triazol-3-one (PubChem CID 171482339) has the molecular formula C10H17N3O and a molecular weight of 195.27 g/mol. Its IUPAC name is 5-(cyclohexylmethyl)-2-methyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(cyclohexylmethyl)-2-methyl-4H-1,2,4-triazol-3-one
PubChem CID171482339
Molecular FormulaC10H17N3O
Molecular Weight195.27 g/mol
Exact Mass195.14
IUPAC Name5-(cyclohexylmethyl)-2-methyl-4H-1,2,4-triazol-3-one
SMILESCn1nc(CC2CCCCC2)[nH]c1=O
InChIInChI=1S/C10H17N3O/c1-13-10(14)11-9(12-13)7-8-5-3-2-4-6-8/h8H,2-7H2,1H3,(H,11,12,14)
InChIKeyUXDZQDMDVAVZCA-UHFFFAOYSA-N
XLogP1.23
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.27
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-one
CID 171482323
5-[(4,4-difluorocyclohexyl)methyl]-2-methyl-4H-1,2,4-triazol-3-one
CID 171482341
5-[(4,4-difluorocyclohexyl)methyl]-2-(1,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-one
CID 175547925
3-cyclohexyl-N-propan-2-yl-3,4-dihydropyrazole-2-carboxamide
CID 159007363
5-(cyclopentylmethyl)-2-methyl-4H-1,2,4-triazol-3-one
CID 171482318
5-(cyclopentylmethyl)-2-ethyl-4H-1,2,4-triazol-3-one
CID 171482331
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-cyclohexyl-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953783
3-cyclohexyl-1,4-dimethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953785
5-[[(1S,2S)-2-Aminocyclohexyl]methyl]-2,4-dimethyl-1,2,4-triazol-3-one;hydrochloride
CID 132313947
rac-3-{[(1R,2R)-2-aminocyclohexyl]methyl}-1,4-dimethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 132313948

Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexylmethyl)-2-methyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-(cyclohexylmethyl)-2-methyl-4H-1,2,4-triazol-3-one (CID 171482339) is 5-(cyclohexylmethyl)-2-methyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(cyclohexylmethyl)-2-methyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-(cyclohexylmethyl)-2-methyl-4H-1,2,4-triazol-3-one is Cn1nc(CC2CCCCC2)[nH]c1=O.
What is the InChIKey of 5-(cyclohexylmethyl)-2-methyl-4H-1,2,4-triazol-3-one?
The InChIKey is UXDZQDMDVAVZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O/c1-13-10(14)11-9(12-13)7-8-5-3-2-4-6-8/h8H,2-7H2,1H3,(H,11,12,14).
What are the key properties of 5-(cyclohexylmethyl)-2-methyl-4H-1,2,4-triazol-3-one?
5-(cyclohexylmethyl)-2-methyl-4H-1,2,4-triazol-3-one has a molecular weight of 195.27 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexylmethyl)-2-methyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 171482339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).