4-cycloheptyl-2,5-dimethyl-1,2,4-triazol-3-one

C11H19N3O — CID 126953653

IUPAC4-cycloheptyl-2,5-dimethyl-1,2,4-triazol-3-one
SMILESCc1nn(C)c(=O)n1C1CCCCCC1
InChIInChI=1S/C11H19N3O/c1-9-12-13(2)11(15)14(9)10-7-5-3-4-6-8-10/h10H,3-8H2,1-2H3
InChIKeyAWGHIEYRKMQDSV-UHFFFAOYSA-N
MW209.29 g/mol
LogP1.79
Rot. Bonds1

About 4-cycloheptyl-2,5-dimethyl-1,2,4-triazol-3-one

4-cycloheptyl-2,5-dimethyl-1,2,4-triazol-3-one (PubChem CID 126953653) has the molecular formula C11H19N3O and a molecular weight of 209.29 g/mol. Its IUPAC name is 4-cycloheptyl-2,5-dimethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-cycloheptyl-2,5-dimethyl-1,2,4-triazol-3-one
PubChem CID126953653
Molecular FormulaC11H19N3O
Molecular Weight209.29 g/mol
Exact Mass209.15
IUPAC Name4-cycloheptyl-2,5-dimethyl-1,2,4-triazol-3-one
SMILESCc1nn(C)c(=O)n1C1CCCCCC1
InChIInChI=1S/C11H19N3O/c1-9-12-13(2)11(15)14(9)10-7-5-3-4-6-8-10/h10H,3-8H2,1-2H3
InChIKeyAWGHIEYRKMQDSV-UHFFFAOYSA-N
XLogP1.79
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyclohexyl-1,3-dimethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953658
4-Cyclohexyl-5-ethyl-2-methyl-1,2,4-triazol-3-one
CID 172450434
4-cyclohexyl-3-(fluoromethyl)-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953625
2-Methyl-4-propan-2-yl-5-propyl-1,2,4-triazol-3-one
CID 22091021
5-Butyl-4-ethyl-2-methyl-1,2,4-triazol-3-one
CID 22091022
2-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 57927247
5-Butyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 89041769
2-Heptyl-4,5-dimethyl-1,2,4-triazol-3-one
CID 132137406
13-Tert-butyl-1,12,13-triazabicyclo[9.3.0]tetradec-11-en-14-one
CID 170284313
Ethane;5-ethyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 178109054
2,5-Dimethyl-4-propan-2-yl-1,2,4-triazol-3-one;ethane
CID 178812935
4-cycloheptyl-5-propyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50984929

Frequently Asked Questions

What is the IUPAC name of 4-cycloheptyl-2,5-dimethyl-1,2,4-triazol-3-one?
The IUPAC name of 4-cycloheptyl-2,5-dimethyl-1,2,4-triazol-3-one (CID 126953653) is 4-cycloheptyl-2,5-dimethyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-cycloheptyl-2,5-dimethyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-cycloheptyl-2,5-dimethyl-1,2,4-triazol-3-one is Cc1nn(C)c(=O)n1C1CCCCCC1.
What is the InChIKey of 4-cycloheptyl-2,5-dimethyl-1,2,4-triazol-3-one?
The InChIKey is AWGHIEYRKMQDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O/c1-9-12-13(2)11(15)14(9)10-7-5-3-4-6-8-10/h10H,3-8H2,1-2H3.
What are the key properties of 4-cycloheptyl-2,5-dimethyl-1,2,4-triazol-3-one?
4-cycloheptyl-2,5-dimethyl-1,2,4-triazol-3-one has a molecular weight of 209.29 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cycloheptyl-2,5-dimethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 126953653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).