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

C17H21ClFN3O — CID 167496117

IUPAC5-[(2-chloro-4-fluorophenyl)methyl]-4-(cyclohexylmethyl)-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(Cc2ccc(F)cc2Cl)n(CC2CCCCC2)c1=O
InChIInChI=1S/C17H21ClFN3O/c1-21-17(23)22(11-12-5-3-2-4-6-12)16(20-21)9-13-7-8-14(19)10-15(13)18/h7-8,10,12H,2-6,9,11H2,1H3
InChIKeyPMEQKJHLHJWZDR-UHFFFAOYSA-N
MW337.83 g/mol
LogP3.55
Rot. Bonds4

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

5-[(2-chloro-4-fluorophenyl)methyl]-4-(cyclohexylmethyl)-2-methyl-1,2,4-triazol-3-one (PubChem CID 167496117) has the molecular formula C17H21ClFN3O and a molecular weight of 337.83 g/mol. Its IUPAC name is 5-[(2-chloro-4-fluorophenyl)methyl]-4-(cyclohexylmethyl)-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[(2-chloro-4-fluorophenyl)methyl]-4-(cyclohexylmethyl)-2-methyl-1,2,4-triazol-3-one
PubChem CID167496117
Molecular FormulaC17H21ClFN3O
Molecular Weight337.83 g/mol
Exact Mass337.14
IUPAC Name5-[(2-chloro-4-fluorophenyl)methyl]-4-(cyclohexylmethyl)-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(Cc2ccc(F)cc2Cl)n(CC2CCCCC2)c1=O
InChIInChI=1S/C17H21ClFN3O/c1-21-17(23)22(11-12-5-3-2-4-6-12)16(20-21)9-13-7-8-14(19)10-15(13)18/h7-8,10,12H,2-6,9,11H2,1H3
InChIKeyPMEQKJHLHJWZDR-UHFFFAOYSA-N
XLogP3.55
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.83
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-fluorophenyl)methyl]-4-(cyclohexylmethyl)-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 5-[(2-chloro-4-fluorophenyl)methyl]-4-(cyclohexylmethyl)-2-methyl-1,2,4-triazol-3-one (CID 167496117) is 5-[(2-chloro-4-fluorophenyl)methyl]-4-(cyclohexylmethyl)-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[(2-chloro-4-fluorophenyl)methyl]-4-(cyclohexylmethyl)-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[(2-chloro-4-fluorophenyl)methyl]-4-(cyclohexylmethyl)-2-methyl-1,2,4-triazol-3-one is Cn1nc(Cc2ccc(F)cc2Cl)n(CC2CCCCC2)c1=O.
What is the InChIKey of 5-[(2-chloro-4-fluorophenyl)methyl]-4-(cyclohexylmethyl)-2-methyl-1,2,4-triazol-3-one?
The InChIKey is PMEQKJHLHJWZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFN3O/c1-21-17(23)22(11-12-5-3-2-4-6-12)16(20-21)9-13-7-8-14(19)10-15(13)18/h7-8,10,12H,2-6,9,11H2,1H3.
What are the key properties of 5-[(2-chloro-4-fluorophenyl)methyl]-4-(cyclohexylmethyl)-2-methyl-1,2,4-triazol-3-one?
5-[(2-chloro-4-fluorophenyl)methyl]-4-(cyclohexylmethyl)-2-methyl-1,2,4-triazol-3-one has a molecular weight of 337.83 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-fluorophenyl)methyl]-4-(cyclohexylmethyl)-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 167496117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).