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

C27H31ClN4O3 — CID 161233381

IUPAC4-(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
SMILESCC(C)CC(=O)Cc1nn(-c2ccc(CCN3CC4(COC4)C3)cc2)c(=O)n1-c1cccc(Cl)c1
InChIInChI=1S/C27H31ClN4O3/c1-19(2)12-24(33)14-25-29-32(26(34)31(25)23-5-3-4-21(28)13-23)22-8-6-20(7-9-22)10-11-30-15-27(16-30)17-35-18-27/h3-9,13,19H,10-12,14-18H2,1-2H3
InChIKeyUZBAJIPGJGOEGU-UHFFFAOYSA-N
MW495.02 g/mol
LogP3.71
Rot. Bonds9

About 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

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 (PubChem CID 161233381) has the molecular formula C27H31ClN4O3 and a molecular weight of 495.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID161233381
Molecular FormulaC27H31ClN4O3
Molecular Weight495.02 g/mol
Exact Mass494.21
IUPAC Name4-(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
SMILESCC(C)CC(=O)Cc1nn(-c2ccc(CCN3CC4(COC4)C3)cc2)c(=O)n1-c1cccc(Cl)c1
InChIInChI=1S/C27H31ClN4O3/c1-19(2)12-24(33)14-25-29-32(26(34)31(25)23-5-3-4-21(28)13-23)22-8-6-20(7-9-22)10-11-30-15-27(16-30)17-35-18-27/h3-9,13,19H,10-12,14-18H2,1-2H3
InChIKeyUZBAJIPGJGOEGU-UHFFFAOYSA-N
XLogP3.71
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.02
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
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-(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-(4,4-dimethyl-2-oxopentyl)-2-[4-(2-morpholin-4-ylethyl)phenyl]-1,2,4-triazol-3-one
CID 161307799
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
1-[5-(3-chlorophenyl)-2-[4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-1,3-thiazol-4-yl]-4-methylpentan-2-one
CID 159252825
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
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-[5-(3-chlorophenyl)-2-[4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-1,3-thiazol-4-yl]-N-propan-2-ylacetamide
CID 90370597
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CC(=O)Cc1nn(-c2ccc(CCN3CC4(COC4)C3)cc2)c(=O)n1-c1cccc(Cl)c1.
What is the InChIKey of 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?
The InChIKey is UZBAJIPGJGOEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O3/c1-19(2)12-24(33)14-25-29-32(26(34)31(25)23-5-3-4-21(28)13-23)22-8-6-20(7-9-22)10-11-30-15-27(16-30)17-35-18-27/h3-9,13,19H,10-12,14-18H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 495.02 g/mol, XLogP of 3.71, 9 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-methyl-2-oxopentyl)-2-[4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 161233381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).