3-[4-(4-methyl-2-oxopentyl)-5-oxo-1-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-yl]benzonitrile

C28H33N5O2 — CID 161182578

IUPAC3-[4-(4-methyl-2-oxopentyl)-5-oxo-1-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-yl]benzonitrile
SMILESCC(C)CC(=O)Cn1c(-c2cccc(C#N)c2)nn(-c2ccc(CCN3CCCCC3)cc2)c1=O
InChIInChI=1S/C28H33N5O2/c1-21(2)17-26(34)20-32-27(24-8-6-7-23(18-24)19-29)30-33(28(32)35)25-11-9-22(10-12-25)13-16-31-14-4-3-5-15-31/h6-12,18,21H,3-5,13-17,20H2,1-2H3
InChIKeyUSQXAXRTXIJESH-UHFFFAOYSA-N
MW471.61 g/mol
LogP4.22
Rot. Bonds9

About 3-[4-(4-methyl-2-oxopentyl)-5-oxo-1-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-yl]benzonitrile

3-[4-(4-methyl-2-oxopentyl)-5-oxo-1-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-yl]benzonitrile (PubChem CID 161182578) has the molecular formula C28H33N5O2 and a molecular weight of 471.61 g/mol. Its IUPAC name is 3-[4-(4-methyl-2-oxopentyl)-5-oxo-1-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-(4-methyl-2-oxopentyl)-5-oxo-1-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-yl]benzonitrile
PubChem CID161182578
Molecular FormulaC28H33N5O2
Molecular Weight471.61 g/mol
Exact Mass471.26
IUPAC Name3-[4-(4-methyl-2-oxopentyl)-5-oxo-1-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-yl]benzonitrile
SMILESCC(C)CC(=O)Cn1c(-c2cccc(C#N)c2)nn(-c2ccc(CCN3CCCCC3)cc2)c1=O
InChIInChI=1S/C28H33N5O2/c1-21(2)17-26(34)20-32-27(24-8-6-7-23(18-24)19-29)30-33(28(32)35)25-11-9-22(10-12-25)13-16-31-14-4-3-5-15-31/h6-12,18,21H,3-5,13-17,20H2,1-2H3
InChIKeyUSQXAXRTXIJESH-UHFFFAOYSA-N
XLogP4.22
TPSA83.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[1-(4-ethenylphenyl)-4-(4-methyl-2-oxopentyl)-5-oxo-1,2,4-triazol-3-yl]benzonitrile
CID 157459536
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-(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
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
5-(3-chlorophenyl)-2-[5-(2-hydroxyethyl)-2-pyridinyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one
CID 149019882
ethane;methoxymethane;3-(2-pyrrolidin-1-ylethyl)benzonitrile
CID 142930335
3-cyano-N-[4-[2-(4-hydroxypiperidin-1-yl)ethyl]phenyl]benzamide
CID 71869671
3-[4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]benzonitrile
CID 69113299
N-(3-cyanophenyl)-N-methylazepane-1-carboxamide
CID 79152194
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
3-(3-cyanophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid
CID 63991922
3-[3-(3-hydroxy-2,2-dimethylpropyl)-4-oxo-6-(4-propyl-1,4-diazepan-1-yl)quinazolin-2-yl]benzonitrile
CID 123946140

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methyl-2-oxopentyl)-5-oxo-1-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-yl]benzonitrile?
The IUPAC name of 3-[4-(4-methyl-2-oxopentyl)-5-oxo-1-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-yl]benzonitrile (CID 161182578) is 3-[4-(4-methyl-2-oxopentyl)-5-oxo-1-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-yl]benzonitrile.
What is the SMILES notation for 3-[4-(4-methyl-2-oxopentyl)-5-oxo-1-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-yl]benzonitrile?
The canonical SMILES for 3-[4-(4-methyl-2-oxopentyl)-5-oxo-1-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-yl]benzonitrile is CC(C)CC(=O)Cn1c(-c2cccc(C#N)c2)nn(-c2ccc(CCN3CCCCC3)cc2)c1=O.
What is the InChIKey of 3-[4-(4-methyl-2-oxopentyl)-5-oxo-1-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-yl]benzonitrile?
The InChIKey is USQXAXRTXIJESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2/c1-21(2)17-26(34)20-32-27(24-8-6-7-23(18-24)19-29)30-33(28(32)35)25-11-9-22(10-12-25)13-16-31-14-4-3-5-15-31/h6-12,18,21H,3-5,13-17,20H2,1-2H3.
What are the key properties of 3-[4-(4-methyl-2-oxopentyl)-5-oxo-1-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-yl]benzonitrile?
3-[4-(4-methyl-2-oxopentyl)-5-oxo-1-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-yl]benzonitrile has a molecular weight of 471.61 g/mol, XLogP of 4.22, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methyl-2-oxopentyl)-5-oxo-1-[4-(2-piperidin-1-ylethyl)phenyl]-1,2,4-triazol-3-yl]benzonitrile is sourced from PubChem (CID 161182578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).