5-[(2-chloro-6-fluorophenyl)methyl]-4-[(2,2-dimethylcyclohexyl)methyl]-2-methyl-1,2,4-triazol-3-one

C19H25ClFN3O — CID 167496101

IUPAC5-[(2-chloro-6-fluorophenyl)methyl]-4-[(2,2-dimethylcyclohexyl)methyl]-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(Cc2c(F)cccc2Cl)n(CC2CCCCC2(C)C)c1=O
InChIInChI=1S/C19H25ClFN3O/c1-19(2)10-5-4-7-13(19)12-24-17(22-23(3)18(24)25)11-14-15(20)8-6-9-16(14)21/h6,8-9,13H,4-5,7,10-12H2,1-3H3
InChIKeyVPNMKNUIHLXXPE-UHFFFAOYSA-N
MW365.88 g/mol
LogP4.18
Rot. Bonds4

About 5-[(2-chloro-6-fluorophenyl)methyl]-4-[(2,2-dimethylcyclohexyl)methyl]-2-methyl-1,2,4-triazol-3-one

5-[(2-chloro-6-fluorophenyl)methyl]-4-[(2,2-dimethylcyclohexyl)methyl]-2-methyl-1,2,4-triazol-3-one (PubChem CID 167496101) has the molecular formula C19H25ClFN3O and a molecular weight of 365.88 g/mol. Its IUPAC name is 5-[(2-chloro-6-fluorophenyl)methyl]-4-[(2,2-dimethylcyclohexyl)methyl]-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[(2-chloro-6-fluorophenyl)methyl]-4-[(2,2-dimethylcyclohexyl)methyl]-2-methyl-1,2,4-triazol-3-one
PubChem CID167496101
Molecular FormulaC19H25ClFN3O
Molecular Weight365.88 g/mol
Exact Mass365.17
IUPAC Name5-[(2-chloro-6-fluorophenyl)methyl]-4-[(2,2-dimethylcyclohexyl)methyl]-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(Cc2c(F)cccc2Cl)n(CC2CCCCC2(C)C)c1=O
InChIInChI=1S/C19H25ClFN3O/c1-19(2)10-5-4-7-13(19)12-24-17(22-23(3)18(24)25)11-14-15(20)8-6-9-16(14)21/h6,8-9,13H,4-5,7,10-12H2,1-3H3
InChIKeyVPNMKNUIHLXXPE-UHFFFAOYSA-N
XLogP4.18
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.88
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-6-fluorophenyl)methyl]-4-[(2,2-dimethylcyclohexyl)methyl]-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 5-[(2-chloro-6-fluorophenyl)methyl]-4-[(2,2-dimethylcyclohexyl)methyl]-2-methyl-1,2,4-triazol-3-one (CID 167496101) is 5-[(2-chloro-6-fluorophenyl)methyl]-4-[(2,2-dimethylcyclohexyl)methyl]-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[(2-chloro-6-fluorophenyl)methyl]-4-[(2,2-dimethylcyclohexyl)methyl]-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[(2-chloro-6-fluorophenyl)methyl]-4-[(2,2-dimethylcyclohexyl)methyl]-2-methyl-1,2,4-triazol-3-one is Cn1nc(Cc2c(F)cccc2Cl)n(CC2CCCCC2(C)C)c1=O.
What is the InChIKey of 5-[(2-chloro-6-fluorophenyl)methyl]-4-[(2,2-dimethylcyclohexyl)methyl]-2-methyl-1,2,4-triazol-3-one?
The InChIKey is VPNMKNUIHLXXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClFN3O/c1-19(2)10-5-4-7-13(19)12-24-17(22-23(3)18(24)25)11-14-15(20)8-6-9-16(14)21/h6,8-9,13H,4-5,7,10-12H2,1-3H3.
What are the key properties of 5-[(2-chloro-6-fluorophenyl)methyl]-4-[(2,2-dimethylcyclohexyl)methyl]-2-methyl-1,2,4-triazol-3-one?
5-[(2-chloro-6-fluorophenyl)methyl]-4-[(2,2-dimethylcyclohexyl)methyl]-2-methyl-1,2,4-triazol-3-one has a molecular weight of 365.88 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-6-fluorophenyl)methyl]-4-[(2,2-dimethylcyclohexyl)methyl]-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 167496101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).