2-[4-[[4-[4-hydroxy-4-(2-hydroxyethyl)cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile

C30H33N5O3 — CID 67009863

IUPAC2-[4-[[4-[4-hydroxy-4-(2-hydroxyethyl)cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
SMILESCCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n(C2CCC(O)(CCO)CC2)c2ncnn12
InChIInChI=1S/C30H33N5O3/c1-2-5-27-26(18-21-8-10-22(11-9-21)25-7-4-3-6-23(25)19-31)28(37)34(29-32-20-33-35(27)29)24-12-14-30(38,15-13-24)16-17-36/h3-4,6-11,20,24,36,38H,2,5,12-18H2,1H3
InChIKeyRYRPPTFZRDJYJG-UHFFFAOYSA-N
MW511.63 g/mol
LogP4.20
Rot. Bonds8

About 2-[4-[[4-[4-hydroxy-4-(2-hydroxyethyl)cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile

2-[4-[[4-[4-hydroxy-4-(2-hydroxyethyl)cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile (PubChem CID 67009863) has the molecular formula C30H33N5O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is 2-[4-[[4-[4-hydroxy-4-(2-hydroxyethyl)cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[4-[4-hydroxy-4-(2-hydroxyethyl)cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
PubChem CID67009863
Molecular FormulaC30H33N5O3
Molecular Weight511.63 g/mol
Exact Mass511.26
IUPAC Name2-[4-[[4-[4-hydroxy-4-(2-hydroxyethyl)cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
SMILESCCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n(C2CCC(O)(CCO)CC2)c2ncnn12
InChIInChI=1S/C30H33N5O3/c1-2-5-27-26(18-21-8-10-22(11-9-21)25-7-4-3-6-23(25)19-31)28(37)34(29-32-20-33-35(27)29)24-12-14-30(38,15-13-24)16-17-36/h3-4,6-11,20,24,36,38H,2,5,12-18H2,1H3
InChIKeyRYRPPTFZRDJYJG-UHFFFAOYSA-N
XLogP4.20
TPSA116.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[[4-[4-hydroxy-4-(2-hydroxyethyl)cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile with MolForge

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Related Compounds

2-[4-[[4-[4-(2-hydroxyethoxy)-4-methylcyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
CID 67009211
2-[4-[[4-[4-[(1-hydroxycyclobutyl)methoxy]cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
CID 67009709
2-[4-[[4-[4-(3-hydroxy-3-methylbutyl)-4-methoxycyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
CID 67008982
2-[4-[[4-(2,6-dimethyloxan-4-yl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
CID 77166232
2-[4-[[7-butyl-5-oxo-4-(4-oxocyclohexyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
CID 67009033
2-[4-[[4-[4-[1-(1-acetylcyclobutyl)ethoxy]cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
CID 67009132
propyl 3-[6-[[4-(2-cyanophenyl)phenyl]methyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]cyclobutane-1-carboxylate
CID 67009019
2-[4-[[7-butyl-4-(4-methoxycyclohexyl)-5-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
CID 67009556
2-[4-[[4-[4-[[2-(fluoromethyl)oxiran-2-yl]methoxy]cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
CID 86644044
2-[3-fluoro-4-[[4-[4-(1-hydroxypropan-2-yloxy)cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
CID 67010002
2-[4-[[2-methyl-5-oxo-4-(4-oxocyclohexyl)-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
CID 67009038
ethyl 2-[4-[6-[[4-(2-cyanophenyl)-2-fluorophenyl]methyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]cyclohexyl]oxypropanoate
CID 67009358

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[4-hydroxy-4-(2-hydroxyethyl)cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[[4-[4-hydroxy-4-(2-hydroxyethyl)cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile (CID 67009863) is 2-[4-[[4-[4-hydroxy-4-(2-hydroxyethyl)cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[4-[4-hydroxy-4-(2-hydroxyethyl)cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[[4-[4-hydroxy-4-(2-hydroxyethyl)cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile is CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n(C2CCC(O)(CCO)CC2)c2ncnn12.
What is the InChIKey of 2-[4-[[4-[4-hydroxy-4-(2-hydroxyethyl)cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?
The InChIKey is RYRPPTFZRDJYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3/c1-2-5-27-26(18-21-8-10-22(11-9-21)25-7-4-3-6-23(25)19-31)28(37)34(29-32-20-33-35(27)29)24-12-14-30(38,15-13-24)16-17-36/h3-4,6-11,20,24,36,38H,2,5,12-18H2,1H3.
What are the key properties of 2-[4-[[4-[4-hydroxy-4-(2-hydroxyethyl)cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?
2-[4-[[4-[4-hydroxy-4-(2-hydroxyethyl)cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile has a molecular weight of 511.63 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[4-hydroxy-4-(2-hydroxyethyl)cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 67009863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).