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

C24H23N5O — CID 135715043

IUPAC2-[4-[(2-ethyl-5-oxo-7-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzonitrile
SMILESCCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)[nH]c2nc(CC)nn12
InChIInChI=1S/C24H23N5O/c1-3-7-21-20(23(30)27-24-26-22(4-2)28-29(21)24)14-16-10-12-17(13-11-16)19-9-6-5-8-18(19)15-25/h5-6,8-13H,3-4,7,14H2,1-2H3,(H,26,27,28,30)
InChIKeyNEOZUKMNUBDFLL-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.06
Rot. Bonds6

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

2-[4-[(2-ethyl-5-oxo-7-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzonitrile (PubChem CID 135715043) has the molecular formula C24H23N5O and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-[4-[(2-ethyl-5-oxo-7-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(2-ethyl-5-oxo-7-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzonitrile
PubChem CID135715043
Molecular FormulaC24H23N5O
Molecular Weight397.48 g/mol
Exact Mass397.19
IUPAC Name2-[4-[(2-ethyl-5-oxo-7-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzonitrile
SMILESCCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)[nH]c2nc(CC)nn12
InChIInChI=1S/C24H23N5O/c1-3-7-21-20(23(30)27-24-26-22(4-2)28-29(21)24)14-16-10-12-17(13-11-16)19-9-6-5-8-18(19)15-25/h5-6,8-13H,3-4,7,14H2,1-2H3,(H,26,27,28,30)
InChIKeyNEOZUKMNUBDFLL-UHFFFAOYSA-N
XLogP4.06
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1,2,4)Triazolo(1,5-a)pyrimidin-5(1H)-one, 2-methyl-7-propyl-6-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-
CID 135744240
(1,2,4)Triazolo(1,5-a)pyrimidin-5(1H)-one, 2-amino-7-propyl-6-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-
CID 135744242
(1,2,4)Triazolo(1,5-a)pyrimidin-5(1H)-one, 7-butyl-2-methyl-6-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-
CID 135744247
6-(4-ethylphenyl)-2,9,9-trimethyl-6,9,10,11-tetrahydro[1,2,4]triazolo[5',1':2,3]pyrimido[4,5-b]quinoline-5,7(4H,8H)-dione
CID 135417574
(1,2,4)Triazolo(1,5-a)pyrimidin-5(1H)-one, 2-ethyl-7-propyl-6-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-
CID 135744241
4'-{[2-Methyl-4-(4-fluorobenzyl)-5-oxo-7-propyl-4,5-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl}biphenyl-2-carbonitrile
CID 67008989
2-[3-Fluoro-4-[[2-methyl-5-oxo-4-(4-oxocyclohexyl)-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
CID 67009582
3'-Fluoro-4'-{[4-(2-methoxy-1-methylethyl)-2-methyl-5-oxo-7-propyl-4,5-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl}biphenyl-2-carbonitrile
CID 67009964
4'-{[4-(cis-3-Acetylcyclobutyl)-2-methyl-5-oxo-7-propyl-4,5-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl}-3'-fluorobiphenyl-2-carbonitrile
CID 67010018
3'-Fluoro-4'-[(5-oxo-7-propyl-4,5-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]biphenyl-2-carbonitrile
CID 136337139
4'-[(7-Butyl-5-oxo-4,5-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]-3',5'-difluorobiphenyl-2-carbonitrile
CID 136337140
3-[2-[3-fluoro-4-[(2-methyl-5-oxo-7-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 142710022

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-ethyl-5-oxo-7-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[(2-ethyl-5-oxo-7-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzonitrile (CID 135715043) is 2-[4-[(2-ethyl-5-oxo-7-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[(2-ethyl-5-oxo-7-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[(2-ethyl-5-oxo-7-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzonitrile is CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)[nH]c2nc(CC)nn12.
What is the InChIKey of 2-[4-[(2-ethyl-5-oxo-7-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzonitrile?
The InChIKey is NEOZUKMNUBDFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O/c1-3-7-21-20(23(30)27-24-26-22(4-2)28-29(21)24)14-16-10-12-17(13-11-16)19-9-6-5-8-18(19)15-25/h5-6,8-13H,3-4,7,14H2,1-2H3,(H,26,27,28,30).
What are the key properties of 2-[4-[(2-ethyl-5-oxo-7-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzonitrile?
2-[4-[(2-ethyl-5-oxo-7-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzonitrile has a molecular weight of 397.48 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-ethyl-5-oxo-7-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzonitrile is sourced from PubChem (CID 135715043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).