5-cyclohexyl-2-(cyclopropylmethyl)-4-methyl-1,2,4-triazol-3-one

C13H21N3O — CID 126953784

IUPAC5-cyclohexyl-2-(cyclopropylmethyl)-4-methyl-1,2,4-triazol-3-one
SMILESCn1c(C2CCCCC2)nn(CC2CC2)c1=O
InChIInChI=1S/C13H21N3O/c1-15-12(11-5-3-2-4-6-11)14-16(13(15)17)9-10-7-8-10/h10-11H,2-9H2,1H3
InChIKeyPHWKRWIFZXVGJC-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.04
Rot. Bonds3

About 5-cyclohexyl-2-(cyclopropylmethyl)-4-methyl-1,2,4-triazol-3-one

5-cyclohexyl-2-(cyclopropylmethyl)-4-methyl-1,2,4-triazol-3-one (PubChem CID 126953784) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 5-cyclohexyl-2-(cyclopropylmethyl)-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-cyclohexyl-2-(cyclopropylmethyl)-4-methyl-1,2,4-triazol-3-one
PubChem CID126953784
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name5-cyclohexyl-2-(cyclopropylmethyl)-4-methyl-1,2,4-triazol-3-one
SMILESCn1c(C2CCCCC2)nn(CC2CC2)c1=O
InChIInChI=1S/C13H21N3O/c1-15-12(11-5-3-2-4-6-11)14-16(13(15)17)9-10-7-8-10/h10-11H,2-9H2,1H3
InChIKeyPHWKRWIFZXVGJC-UHFFFAOYSA-N
XLogP2.04
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-Bromo-2-(cyclohexylmethyl)-4-methyl-1,2,4-triazol-3-one
CID 156847353
5-Cyclohexyl-2-ethyl-4-hydroxy-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 13869330
2-(Cyclohexylmethyl)-4-methyl-1,2,4-triazol-3-one
CID 104046739
1-(cyclopentylmethyl)-3,4-dimethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953686
1-(cyclobutylmethyl)-3-cyclopropyl-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953733
3-cyclobutyl-1-(cyclopropylmethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953779
3-cyclohexyl-1,4-dimethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953785
4,5-Dimethyl-2-(spiro[2.5]octan-7-ylmethyl)-1,2,4-triazol-3-one
CID 167833322

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-2-(cyclopropylmethyl)-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 5-cyclohexyl-2-(cyclopropylmethyl)-4-methyl-1,2,4-triazol-3-one (CID 126953784) is 5-cyclohexyl-2-(cyclopropylmethyl)-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-cyclohexyl-2-(cyclopropylmethyl)-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-cyclohexyl-2-(cyclopropylmethyl)-4-methyl-1,2,4-triazol-3-one is Cn1c(C2CCCCC2)nn(CC2CC2)c1=O.
What is the InChIKey of 5-cyclohexyl-2-(cyclopropylmethyl)-4-methyl-1,2,4-triazol-3-one?
The InChIKey is PHWKRWIFZXVGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-15-12(11-5-3-2-4-6-11)14-16(13(15)17)9-10-7-8-10/h10-11H,2-9H2,1H3.
What are the key properties of 5-cyclohexyl-2-(cyclopropylmethyl)-4-methyl-1,2,4-triazol-3-one?
5-cyclohexyl-2-(cyclopropylmethyl)-4-methyl-1,2,4-triazol-3-one has a molecular weight of 235.33 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-2-(cyclopropylmethyl)-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 126953784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).