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

C25H29ClFN5O3 — CID 161345670

IUPAC5-(3-chloro-4-fluorophenyl)-4-(4-methyl-2-oxopentyl)-2-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-3-one
SMILESCC(C)CC(=O)Cn1c(-c2ccc(F)c(Cl)c2)nn(-c2ccc(CCN3CCOCC3)cn2)c1=O
InChIInChI=1S/C25H29ClFN5O3/c1-17(2)13-20(33)16-31-24(19-4-5-22(27)21(26)14-19)29-32(25(31)34)23-6-3-18(15-28-23)7-8-30-9-11-35-12-10-30/h3-6,14-15,17H,7-13,16H2,1-2H3
InChIKeyVNGIWJRVNSRUOR-UHFFFAOYSA-N
MW501.99 g/mol
LogP3.38
Rot. Bonds9

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

5-(3-chloro-4-fluorophenyl)-4-(4-methyl-2-oxopentyl)-2-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-3-one (PubChem CID 161345670) has the molecular formula C25H29ClFN5O3 and a molecular weight of 501.99 g/mol. Its IUPAC name is 5-(3-chloro-4-fluorophenyl)-4-(4-methyl-2-oxopentyl)-2-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(3-chloro-4-fluorophenyl)-4-(4-methyl-2-oxopentyl)-2-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-3-one
PubChem CID161345670
Molecular FormulaC25H29ClFN5O3
Molecular Weight501.99 g/mol
Exact Mass501.19
IUPAC Name5-(3-chloro-4-fluorophenyl)-4-(4-methyl-2-oxopentyl)-2-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-3-one
SMILESCC(C)CC(=O)Cn1c(-c2ccc(F)c(Cl)c2)nn(-c2ccc(CCN3CCOCC3)cn2)c1=O
InChIInChI=1S/C25H29ClFN5O3/c1-17(2)13-20(33)16-31-24(19-4-5-22(27)21(26)14-19)29-32(25(31)34)23-6-3-18(15-28-23)7-8-30-9-11-35-12-10-30/h3-6,14-15,17H,7-13,16H2,1-2H3
InChIKeyVNGIWJRVNSRUOR-UHFFFAOYSA-N
XLogP3.38
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.99
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-(3-chloro-4-fluorophenyl)-4-(4-methyl-2-oxopentyl)-2-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-3-one with MolForge

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Launch Full Analysis

Related Compounds

5-(3-chloro-4-fluorophenyl)-4-(4-methyl-2-oxopentyl)-2-[4-(2-morpholin-4-ylethyl)phenyl]-1,2,4-triazol-3-one
CID 162139024
5-(3-chloro-4-fluorophenyl)-2-[5-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-pyridinyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one
CID 157394979
N-tert-butyl-2-[3-(3-chlorophenyl)-1-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]acetamide
CID 56952998
5-(4-fluoro-3-methoxyphenyl)-2-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one
CID 147891657
2-(5-ethenyl-2-pyridinyl)-5-(4-fluoro-3-methoxyphenyl)-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one
CID 158278704
2-[3-(4-fluoro-3-methoxyphenyl)-1-[5-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]-N-propan-2-ylacetamide
CID 56952501
1-[2-(4-fluoro-3-methoxyphenyl)-4-[4-[2-(1,4-oxazepan-4-yl)ethyl]phenyl]imidazol-1-yl]-4-methylpentan-2-one
CID 159971276
N-tert-butyl-2-[4-(3-chlorophenyl)-1-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-5-oxo-1,2,4-triazol-3-yl]acetamide
CID 90370534
2-[3-(3-chlorophenyl)-1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]-N-cyclobutylacetamide
CID 56952399
2-[5-(4-fluoro-3-methoxyphenyl)-3-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 86581025
1-[4-bromo-2-(3-chloro-4-fluorophenyl)imidazol-1-yl]-4-methylpentan-2-one
CID 149470489
1-[2-(3-chloro-4-fluorophenyl)-5-hydroxybenzimidazol-1-yl]-4-methylpentan-2-one;1-[2-(3-chloro-4-fluorophenyl)-6-hydroxybenzimidazol-1-yl]-4-methylpentan-2-one
CID 161237180

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-fluorophenyl)-4-(4-methyl-2-oxopentyl)-2-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-3-one?
The IUPAC name of 5-(3-chloro-4-fluorophenyl)-4-(4-methyl-2-oxopentyl)-2-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-3-one (CID 161345670) is 5-(3-chloro-4-fluorophenyl)-4-(4-methyl-2-oxopentyl)-2-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(3-chloro-4-fluorophenyl)-4-(4-methyl-2-oxopentyl)-2-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-3-one?
The canonical SMILES for 5-(3-chloro-4-fluorophenyl)-4-(4-methyl-2-oxopentyl)-2-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-3-one is CC(C)CC(=O)Cn1c(-c2ccc(F)c(Cl)c2)nn(-c2ccc(CCN3CCOCC3)cn2)c1=O.
What is the InChIKey of 5-(3-chloro-4-fluorophenyl)-4-(4-methyl-2-oxopentyl)-2-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-3-one?
The InChIKey is VNGIWJRVNSRUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFN5O3/c1-17(2)13-20(33)16-31-24(19-4-5-22(27)21(26)14-19)29-32(25(31)34)23-6-3-18(15-28-23)7-8-30-9-11-35-12-10-30/h3-6,14-15,17H,7-13,16H2,1-2H3.
What are the key properties of 5-(3-chloro-4-fluorophenyl)-4-(4-methyl-2-oxopentyl)-2-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-3-one?
5-(3-chloro-4-fluorophenyl)-4-(4-methyl-2-oxopentyl)-2-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-3-one has a molecular weight of 501.99 g/mol, XLogP of 3.38, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-fluorophenyl)-4-(4-methyl-2-oxopentyl)-2-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 161345670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).