1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-5-(2H-tetrazol-5-yl)pyrrole-2,4-dicarbonitrile

C24H24F2N10 — CID 18995176

IUPAC1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-5-(2H-tetrazol-5-yl)pyrrole-2,4-dicarbonitrile
SMILESCCCCc1nc(C(F)(F)CCC)nn1Cc1ccc(-n2c(C#N)cc(C#N)c2-c2nn[nH]n2)cc1
InChIInChI=1S/C24H24F2N10/c1-3-5-6-20-29-23(24(25,26)11-4-2)32-35(20)15-16-7-9-18(10-8-16)36-19(14-28)12-17(13-27)21(36)22-30-33-34-31-22/h7-10,12H,3-6,11,15H2,1-2H3,(H,30,31,33,34)
InChIKeyHAKQTXRQBJDHHA-UHFFFAOYSA-N
MW490.52 g/mol
LogP4.28
Rot. Bonds10

About 1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-5-(2H-tetrazol-5-yl)pyrrole-2,4-dicarbonitrile

1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-5-(2H-tetrazol-5-yl)pyrrole-2,4-dicarbonitrile (PubChem CID 18995176) has the molecular formula C24H24F2N10 and a molecular weight of 490.52 g/mol. Its IUPAC name is 1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-5-(2H-tetrazol-5-yl)pyrrole-2,4-dicarbonitrile.

Molecular Properties

Compound Name1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-5-(2H-tetrazol-5-yl)pyrrole-2,4-dicarbonitrile
PubChem CID18995176
Molecular FormulaC24H24F2N10
Molecular Weight490.52 g/mol
Exact Mass490.22
IUPAC Name1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-5-(2H-tetrazol-5-yl)pyrrole-2,4-dicarbonitrile
SMILESCCCCc1nc(C(F)(F)CCC)nn1Cc1ccc(-n2c(C#N)cc(C#N)c2-c2nn[nH]n2)cc1
InChIInChI=1S/C24H24F2N10/c1-3-5-6-20-29-23(24(25,26)11-4-2)32-35(20)15-16-7-9-18(10-8-16)36-19(14-28)12-17(13-27)21(36)22-30-33-34-31-22/h7-10,12H,3-6,11,15H2,1-2H3,(H,30,31,33,34)
InChIKeyHAKQTXRQBJDHHA-UHFFFAOYSA-N
XLogP4.28
TPSA137.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-5-(2H-tetrazol-5-yl)pyrrole-2,4-dicarbonitrile with MolForge

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Related Compounds

5-[1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3,5-dichloropyrrol-2-yl]-2H-tetrazole
CID 18994866
5-[1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3,5-diphenylpyrrol-2-yl]-2H-tetrazole
CID 19804402
5-[1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-chloropyrrol-2-yl]-2H-tetrazole
CID 18994753
5-[1-[4-[[5-butyl-3-(1,1-difluoropentyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3,5-bis(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole
CID 18994995
5-[1-[4-[[5-butyl-3-(1,1-dimethoxybutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3,5-bis(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole
CID 18995014
5-[2-[[4-[[3-(1,1-difluorobutyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole
CID 19904206
5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-bis(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole
CID 18994797
5-[1-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-dimethylpyrrol-2-yl]-2H-tetrazole
CID 18995178
1-[4-[(3-butan-2-yl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyrrole-3-carbonitrile
CID 18994814
5-[2-[[4-[[3-(1,1-difluorobutyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole
CID 19903826
5-[2-[4-[[3-(1,1-difluoropentyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19904074
1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-5-(2H-tetrazol-5-yl)pyrrole-2-carbonitrile
CID 18994957

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-5-(2H-tetrazol-5-yl)pyrrole-2,4-dicarbonitrile?
The IUPAC name of 1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-5-(2H-tetrazol-5-yl)pyrrole-2,4-dicarbonitrile (CID 18995176) is 1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-5-(2H-tetrazol-5-yl)pyrrole-2,4-dicarbonitrile.
What is the SMILES notation for 1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-5-(2H-tetrazol-5-yl)pyrrole-2,4-dicarbonitrile?
The canonical SMILES for 1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-5-(2H-tetrazol-5-yl)pyrrole-2,4-dicarbonitrile is CCCCc1nc(C(F)(F)CCC)nn1Cc1ccc(-n2c(C#N)cc(C#N)c2-c2nn[nH]n2)cc1.
What is the InChIKey of 1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-5-(2H-tetrazol-5-yl)pyrrole-2,4-dicarbonitrile?
The InChIKey is HAKQTXRQBJDHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N10/c1-3-5-6-20-29-23(24(25,26)11-4-2)32-35(20)15-16-7-9-18(10-8-16)36-19(14-28)12-17(13-27)21(36)22-30-33-34-31-22/h7-10,12H,3-6,11,15H2,1-2H3,(H,30,31,33,34).
What are the key properties of 1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-5-(2H-tetrazol-5-yl)pyrrole-2,4-dicarbonitrile?
1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-5-(2H-tetrazol-5-yl)pyrrole-2,4-dicarbonitrile has a molecular weight of 490.52 g/mol, XLogP of 4.28, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-5-(2H-tetrazol-5-yl)pyrrole-2,4-dicarbonitrile is sourced from PubChem (CID 18995176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).