2-[6-butyl-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3-pyridinyl]acetonitrile

C25H24N6O — CID 139612619

IUPAC2-[6-butyl-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3-pyridinyl]acetonitrile
SMILESCCCCc1ccc(CC#N)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C25H24N6O/c1-2-3-6-21-14-13-20(15-16-26)25(32)31(21)17-18-9-11-19(12-10-18)22-7-4-5-8-23(22)24-27-29-30-28-24/h4-5,7-14H,2-3,6,15,17H2,1H3,(H,27,28,29,30)
InChIKeyNGISFCHBXYIVMC-UHFFFAOYSA-N
MW424.51 g/mol
LogP4.15
Rot. Bonds8

About 2-[6-butyl-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3-pyridinyl]acetonitrile

2-[6-butyl-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3-pyridinyl]acetonitrile (PubChem CID 139612619) has the molecular formula C25H24N6O and a molecular weight of 424.51 g/mol. Its IUPAC name is 2-[6-butyl-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[6-butyl-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3-pyridinyl]acetonitrile
PubChem CID139612619
Molecular FormulaC25H24N6O
Molecular Weight424.51 g/mol
Exact Mass424.20
IUPAC Name2-[6-butyl-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3-pyridinyl]acetonitrile
SMILESCCCCc1ccc(CC#N)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C25H24N6O/c1-2-3-6-21-14-13-20(15-16-26)25(32)31(21)17-18-9-11-19(12-10-18)22-7-4-5-8-23(22)24-27-29-30-28-24/h4-5,7-14H,2-3,6,15,17H2,1H3,(H,27,28,29,30)
InChIKeyNGISFCHBXYIVMC-UHFFFAOYSA-N
XLogP4.15
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(aminomethyl)-6-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridin-2-one
CID 19012384
2-[4-[[6-butyl-3-(hydroxymethyl)-2-oxo-1-pyridinyl]methyl]phenyl]benzonitrile
CID 19012411
4-butyl-5-fluoro-1-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741229
4-butyl-1-cyclopentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 67755019
5-[2-[4-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 46781136
5-[2-[4-[(2,5-dibutyl-4-chloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole;ethane
CID 145006110
2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one
CID 139650665
8-bromo-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 15230391
[5-butyl-4-chloro-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-yl]methanol
CID 70684421
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 3961
2-butyl-6,7,8-trimethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 131873108
1-butanoyl-4-hexyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740776

Frequently Asked Questions

What is the IUPAC name of 2-[6-butyl-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3-pyridinyl]acetonitrile?
The IUPAC name of 2-[6-butyl-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3-pyridinyl]acetonitrile (CID 139612619) is 2-[6-butyl-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[6-butyl-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3-pyridinyl]acetonitrile?
The canonical SMILES for 2-[6-butyl-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3-pyridinyl]acetonitrile is CCCCc1ccc(CC#N)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-[6-butyl-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3-pyridinyl]acetonitrile?
The InChIKey is NGISFCHBXYIVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O/c1-2-3-6-21-14-13-20(15-16-26)25(32)31(21)17-18-9-11-19(12-10-18)22-7-4-5-8-23(22)24-27-29-30-28-24/h4-5,7-14H,2-3,6,15,17H2,1H3,(H,27,28,29,30).
What are the key properties of 2-[6-butyl-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3-pyridinyl]acetonitrile?
2-[6-butyl-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3-pyridinyl]acetonitrile has a molecular weight of 424.51 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-butyl-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3-pyridinyl]acetonitrile is sourced from PubChem (CID 139612619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).