4-(3-chlorophenyl)-5-(4,4-dimethyl-2-oxopentyl)-2-[4-(2-morpholin-4-ylethyl)phenyl]-1,2,4-triazol-3-one

C27H33ClN4O3 — CID 161307799

IUPAC4-(3-chlorophenyl)-5-(4,4-dimethyl-2-oxopentyl)-2-[4-(2-morpholin-4-ylethyl)phenyl]-1,2,4-triazol-3-one
SMILESCC(C)(C)CC(=O)Cc1nn(-c2ccc(CCN3CCOCC3)cc2)c(=O)n1-c1cccc(Cl)c1
InChIInChI=1S/C27H33ClN4O3/c1-27(2,3)19-24(33)18-25-29-32(26(34)31(25)23-6-4-5-21(28)17-23)22-9-7-20(8-10-22)11-12-30-13-15-35-16-14-30/h4-10,17H,11-16,18-19H2,1-3H3
InChIKeyVIMJMICCNUEHRM-UHFFFAOYSA-N
MW497.04 g/mol
LogP4.10
Rot. Bonds8

About 4-(3-chlorophenyl)-5-(4,4-dimethyl-2-oxopentyl)-2-[4-(2-morpholin-4-ylethyl)phenyl]-1,2,4-triazol-3-one

4-(3-chlorophenyl)-5-(4,4-dimethyl-2-oxopentyl)-2-[4-(2-morpholin-4-ylethyl)phenyl]-1,2,4-triazol-3-one (PubChem CID 161307799) has the molecular formula C27H33ClN4O3 and a molecular weight of 497.04 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-5-(4,4-dimethyl-2-oxopentyl)-2-[4-(2-morpholin-4-ylethyl)phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(3-chlorophenyl)-5-(4,4-dimethyl-2-oxopentyl)-2-[4-(2-morpholin-4-ylethyl)phenyl]-1,2,4-triazol-3-one
PubChem CID161307799
Molecular FormulaC27H33ClN4O3
Molecular Weight497.04 g/mol
Exact Mass496.22
IUPAC Name4-(3-chlorophenyl)-5-(4,4-dimethyl-2-oxopentyl)-2-[4-(2-morpholin-4-ylethyl)phenyl]-1,2,4-triazol-3-one
SMILESCC(C)(C)CC(=O)Cc1nn(-c2ccc(CCN3CCOCC3)cc2)c(=O)n1-c1cccc(Cl)c1
InChIInChI=1S/C27H33ClN4O3/c1-27(2,3)19-24(33)18-25-29-32(26(34)31(25)23-6-4-5-21(28)17-23)22-9-7-20(8-10-22)11-12-30-13-15-35-16-14-30/h4-10,17H,11-16,18-19H2,1-3H3
InChIKeyVIMJMICCNUEHRM-UHFFFAOYSA-N
XLogP4.10
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.04
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(3-chlorophenyl)-1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide
CID 86581452
4-(3-chlorophenyl)-2-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-5-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one
CID 159591443
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
4-(3-chlorophenyl)-5-(4-methyl-2-oxopentyl)-2-[4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-1,2,4-triazol-3-one
CID 161233381
2-[4-(3-chlorophenyl)-1-[4-[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide
CID 90370524
4-(3-chlorophenyl)-5-(4-methyl-2-oxopentyl)-2-[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]phenyl]-1,2,4-triazol-3-one
CID 147097389
2-[4-(3-chlorophenyl)-1-[4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide
CID 71555434
2-[4-(3-chlorophenyl)-1-[4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide
CID 90370422
2-[3-(3-chlorophenyl)-1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]-N-cyclobutylacetamide
CID 56952399
4-(3-methoxyphenyl)-5-(4-methyl-2-oxopentyl)-2-[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]phenyl]-1,2,4-triazol-3-one
CID 146813823
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
2-[4-(3-chlorophenyl)-1-[4-(2-morpholin-4-ylethyl)phenyl]-2,5-dioxopyrrol-3-yl]-N-propan-2-ylacetamide
CID 71555436

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-5-(4,4-dimethyl-2-oxopentyl)-2-[4-(2-morpholin-4-ylethyl)phenyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-(3-chlorophenyl)-5-(4,4-dimethyl-2-oxopentyl)-2-[4-(2-morpholin-4-ylethyl)phenyl]-1,2,4-triazol-3-one (CID 161307799) is 4-(3-chlorophenyl)-5-(4,4-dimethyl-2-oxopentyl)-2-[4-(2-morpholin-4-ylethyl)phenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(3-chlorophenyl)-5-(4,4-dimethyl-2-oxopentyl)-2-[4-(2-morpholin-4-ylethyl)phenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-(3-chlorophenyl)-5-(4,4-dimethyl-2-oxopentyl)-2-[4-(2-morpholin-4-ylethyl)phenyl]-1,2,4-triazol-3-one is CC(C)(C)CC(=O)Cc1nn(-c2ccc(CCN3CCOCC3)cc2)c(=O)n1-c1cccc(Cl)c1.
What is the InChIKey of 4-(3-chlorophenyl)-5-(4,4-dimethyl-2-oxopentyl)-2-[4-(2-morpholin-4-ylethyl)phenyl]-1,2,4-triazol-3-one?
The InChIKey is VIMJMICCNUEHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4O3/c1-27(2,3)19-24(33)18-25-29-32(26(34)31(25)23-6-4-5-21(28)17-23)22-9-7-20(8-10-22)11-12-30-13-15-35-16-14-30/h4-10,17H,11-16,18-19H2,1-3H3.
What are the key properties of 4-(3-chlorophenyl)-5-(4,4-dimethyl-2-oxopentyl)-2-[4-(2-morpholin-4-ylethyl)phenyl]-1,2,4-triazol-3-one?
4-(3-chlorophenyl)-5-(4,4-dimethyl-2-oxopentyl)-2-[4-(2-morpholin-4-ylethyl)phenyl]-1,2,4-triazol-3-one has a molecular weight of 497.04 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-5-(4,4-dimethyl-2-oxopentyl)-2-[4-(2-morpholin-4-ylethyl)phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 161307799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).