5-(3-chloro-4-fluorophenyl)-4-(4-methyl-2-oxopentyl)-2-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-one

C27H32ClFN4O2 — CID 159572874

IUPAC5-(3-chloro-4-fluorophenyl)-4-(4-methyl-2-oxopentyl)-2-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-one
SMILESCC(C)CC(=O)Cn1c(-c2ccc(F)c(Cl)c2)nn(-c2ccc(CCN3CCCCC3)cc2)c1=O
InChIInChI=1S/C27H32ClFN4O2/c1-19(2)16-23(34)18-32-26(21-8-11-25(29)24(28)17-21)30-33(27(32)35)22-9-6-20(7-10-22)12-15-31-13-4-3-5-14-31/h6-11,17,19H,3-5,12-16,18H2,1-2H3
InChIKeyMIASVQUEWVXLMW-UHFFFAOYSA-N
MW499.03 g/mol
LogP5.14
Rot. Bonds9

About 5-(3-chloro-4-fluorophenyl)-4-(4-methyl-2-oxopentyl)-2-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-one

5-(3-chloro-4-fluorophenyl)-4-(4-methyl-2-oxopentyl)-2-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-one (PubChem CID 159572874) has the molecular formula C27H32ClFN4O2 and a molecular weight of 499.03 g/mol. Its IUPAC name is 5-(3-chloro-4-fluorophenyl)-4-(4-methyl-2-oxopentyl)-2-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(3-chloro-4-fluorophenyl)-4-(4-methyl-2-oxopentyl)-2-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-one
PubChem CID159572874
Molecular FormulaC27H32ClFN4O2
Molecular Weight499.03 g/mol
Exact Mass498.22
IUPAC Name5-(3-chloro-4-fluorophenyl)-4-(4-methyl-2-oxopentyl)-2-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-one
SMILESCC(C)CC(=O)Cn1c(-c2ccc(F)c(Cl)c2)nn(-c2ccc(CCN3CCCCC3)cc2)c1=O
InChIInChI=1S/C27H32ClFN4O2/c1-19(2)16-23(34)18-32-26(21-8-11-25(29)24(28)17-21)30-33(27(32)35)22-9-6-20(7-10-22)12-15-31-13-4-3-5-14-31/h6-11,17,19H,3-5,12-16,18H2,1-2H3
InChIKeyMIASVQUEWVXLMW-UHFFFAOYSA-N
XLogP5.14
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.03
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-fluorophenyl)-4-(4-methyl-2-oxopentyl)-2-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-one?
The IUPAC name of 5-(3-chloro-4-fluorophenyl)-4-(4-methyl-2-oxopentyl)-2-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-one (CID 159572874) is 5-(3-chloro-4-fluorophenyl)-4-(4-methyl-2-oxopentyl)-2-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(3-chloro-4-fluorophenyl)-4-(4-methyl-2-oxopentyl)-2-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 5-(3-chloro-4-fluorophenyl)-4-(4-methyl-2-oxopentyl)-2-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-one is CC(C)CC(=O)Cn1c(-c2ccc(F)c(Cl)c2)nn(-c2ccc(CCN3CCCCC3)cc2)c1=O.
What is the InChIKey of 5-(3-chloro-4-fluorophenyl)-4-(4-methyl-2-oxopentyl)-2-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-one?
The InChIKey is MIASVQUEWVXLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClFN4O2/c1-19(2)16-23(34)18-32-26(21-8-11-25(29)24(28)17-21)30-33(27(32)35)22-9-6-20(7-10-22)12-15-31-13-4-3-5-14-31/h6-11,17,19H,3-5,12-16,18H2,1-2H3.
What are the key properties of 5-(3-chloro-4-fluorophenyl)-4-(4-methyl-2-oxopentyl)-2-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-one?
5-(3-chloro-4-fluorophenyl)-4-(4-methyl-2-oxopentyl)-2-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-one has a molecular weight of 499.03 g/mol, XLogP of 5.14, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-fluorophenyl)-4-(4-methyl-2-oxopentyl)-2-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 159572874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).