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

C27H32ClFN4O2 — CID 147885536

IUPAC4-(3-chloro-4-fluorophenyl)-5-(4-methyl-2-oxopentyl)-2-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-one
SMILESCC(C)CC(=O)Cc1nn(-c2ccc(CCN3CCCCC3)cc2)c(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C27H32ClFN4O2/c1-19(2)16-23(34)18-26-30-33(27(35)32(26)22-10-11-25(29)24(28)17-22)21-8-6-20(7-9-21)12-15-31-13-4-3-5-14-31/h6-11,17,19H,3-5,12-16,18H2,1-2H3
InChIKeyIBGIVKBWDZAHAB-UHFFFAOYSA-N
MW499.03 g/mol
LogP5.00
Rot. Bonds9

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

4-(3-chloro-4-fluorophenyl)-5-(4-methyl-2-oxopentyl)-2-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-one (PubChem CID 147885536) has the molecular formula C27H32ClFN4O2 and a molecular weight of 499.03 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-5-(4-methyl-2-oxopentyl)-2-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-5-(4-methyl-2-oxopentyl)-2-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-one
PubChem CID147885536
Molecular FormulaC27H32ClFN4O2
Molecular Weight499.03 g/mol
Exact Mass498.22
IUPAC Name4-(3-chloro-4-fluorophenyl)-5-(4-methyl-2-oxopentyl)-2-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-one
SMILESCC(C)CC(=O)Cc1nn(-c2ccc(CCN3CCCCC3)cc2)c(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C27H32ClFN4O2/c1-19(2)16-23(34)18-26-30-33(27(35)32(26)22-10-11-25(29)24(28)17-22)21-8-6-20(7-9-21)12-15-31-13-4-3-5-14-31/h6-11,17,19H,3-5,12-16,18H2,1-2H3
InChIKeyIBGIVKBWDZAHAB-UHFFFAOYSA-N
XLogP5.00
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 ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)-5-(4-methyl-2-oxopentyl)-2-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-5-(4-methyl-2-oxopentyl)-2-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-one (CID 147885536) is 4-(3-chloro-4-fluorophenyl)-5-(4-methyl-2-oxopentyl)-2-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-5-(4-methyl-2-oxopentyl)-2-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-5-(4-methyl-2-oxopentyl)-2-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-one is CC(C)CC(=O)Cc1nn(-c2ccc(CCN3CCCCC3)cc2)c(=O)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-5-(4-methyl-2-oxopentyl)-2-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-one?
The InChIKey is IBGIVKBWDZAHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClFN4O2/c1-19(2)16-23(34)18-26-30-33(27(35)32(26)22-10-11-25(29)24(28)17-22)21-8-6-20(7-9-21)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 4-(3-chloro-4-fluorophenyl)-5-(4-methyl-2-oxopentyl)-2-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-one?
4-(3-chloro-4-fluorophenyl)-5-(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 5.00, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-5-(4-methyl-2-oxopentyl)-2-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 147885536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).