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

C25H26F8N8 — CID 18994995

IUPAC5-[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
SMILESCCCCc1nc(C(F)(F)CCCC)nn1Cc1ccc(-n2c(C(F)(F)F)cc(C(F)(F)F)c2-c2nn[nH]n2)cc1
InChIInChI=1S/C25H26F8N8/c1-3-5-7-19-34-22(23(26,27)12-6-4-2)37-40(19)14-15-8-10-16(11-9-15)41-18(25(31,32)33)13-17(24(28,29)30)20(41)21-35-38-39-36-21/h8-11,13H,3-7,12,14H2,1-2H3,(H,35,36,38,39)
InChIKeyHMYSEPCPYRIJNB-UHFFFAOYSA-N
MW590.52 g/mol
LogP6.96
Rot. Bonds11

About 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

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 (PubChem CID 18994995) has the molecular formula C25H26F8N8 and a molecular weight of 590.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID18994995
Molecular FormulaC25H26F8N8
Molecular Weight590.52 g/mol
Exact Mass590.22
IUPAC Name5-[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
SMILESCCCCc1nc(C(F)(F)CCCC)nn1Cc1ccc(-n2c(C(F)(F)F)cc(C(F)(F)F)c2-c2nn[nH]n2)cc1
InChIInChI=1S/C25H26F8N8/c1-3-5-7-19-34-22(23(26,27)12-6-4-2)37-40(19)14-15-8-10-16(11-9-15)41-18(25(31,32)33)13-17(24(28,29)30)20(41)21-35-38-39-36-21/h8-11,13H,3-7,12,14H2,1-2H3,(H,35,36,38,39)
InChIKeyHMYSEPCPYRIJNB-UHFFFAOYSA-N
XLogP6.96
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.52
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-(1,1-dimethoxybutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3,5-bis(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole
CID 18995014
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
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
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-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole
CID 18994898
5-[2-[4-[[3-(1,1-difluoropentyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19904074
5-[1-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-dimethylpyrrol-2-yl]-2H-tetrazole
CID 18995178
5-[2-[[4-[[3-(1,1-difluorobutyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole
CID 19904206
5-[3-tert-butyl-1-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole
CID 18994852
5-[1-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-methylpyrrol-2-yl]-2H-tetrazole
CID 18994678

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCc1nc(C(F)(F)CCCC)nn1Cc1ccc(-n2c(C(F)(F)F)cc(C(F)(F)F)c2-c2nn[nH]n2)cc1.
What is the InChIKey of 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?
The InChIKey is HMYSEPCPYRIJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F8N8/c1-3-5-7-19-34-22(23(26,27)12-6-4-2)37-40(19)14-15-8-10-16(11-9-15)41-18(25(31,32)33)13-17(24(28,29)30)20(41)21-35-38-39-36-21/h8-11,13H,3-7,12,14H2,1-2H3,(H,35,36,38,39).
What are the key properties of 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?
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 has a molecular weight of 590.52 g/mol, XLogP of 6.96, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18994995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).