5-[1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3,5-diphenylpyrrol-2-yl]-2H-tetrazole

C34H34F2N8 — CID 19804402

IUPAC5-[1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3,5-diphenylpyrrol-2-yl]-2H-tetrazole
SMILESCCCCc1nc(C(F)(F)CCC)nn1Cc1ccc(-n2c(-c3ccccc3)cc(-c3ccccc3)c2-c2nn[nH]n2)cc1
InChIInChI=1S/C34H34F2N8/c1-3-5-16-30-37-33(34(35,36)21-4-2)40-43(30)23-24-17-19-27(20-18-24)44-29(26-14-10-7-11-15-26)22-28(25-12-8-6-9-13-25)31(44)32-38-41-42-39-32/h6-15,17-20,22H,3-5,16,21,23H2,1-2H3,(H,38,39,41,42)
InChIKeyAHGCLPINHZMRQW-UHFFFAOYSA-N
MW592.70 g/mol
LogP7.87
Rot. Bonds12

About 5-[1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3,5-diphenylpyrrol-2-yl]-2H-tetrazole

5-[1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3,5-diphenylpyrrol-2-yl]-2H-tetrazole (PubChem CID 19804402) has the molecular formula C34H34F2N8 and a molecular weight of 592.70 g/mol. Its IUPAC name is 5-[1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3,5-diphenylpyrrol-2-yl]-2H-tetrazole.

Molecular Properties

Compound Name5-[1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3,5-diphenylpyrrol-2-yl]-2H-tetrazole
PubChem CID19804402
Molecular FormulaC34H34F2N8
Molecular Weight592.70 g/mol
Exact Mass592.29
IUPAC Name5-[1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3,5-diphenylpyrrol-2-yl]-2H-tetrazole
SMILESCCCCc1nc(C(F)(F)CCC)nn1Cc1ccc(-n2c(-c3ccccc3)cc(-c3ccccc3)c2-c2nn[nH]n2)cc1
InChIInChI=1S/C34H34F2N8/c1-3-5-16-30-37-33(34(35,36)21-4-2)40-43(30)23-24-17-19-27(20-18-24)44-29(26-14-10-7-11-15-26)22-28(25-12-8-6-9-13-25)31(44)32-38-41-42-39-32/h6-15,17-20,22H,3-5,16,21,23H2,1-2H3,(H,38,39,41,42)
InChIKeyAHGCLPINHZMRQW-UHFFFAOYSA-N
XLogP7.87
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.70
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
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-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-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-chloropyrrol-2-yl]-2H-tetrazole
CID 18994753
5-[2-[[4-[[3-(1,1-difluorobutyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole
CID 19904206
5-[2-[4-[[3-(1,1-difluoropentyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19904074
5-[2-[[4-[[3-(1,1-difluorobutyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole
CID 19903826
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-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-bis(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole
CID 18994797
2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid
CID 10410270
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-[[5-but-3-enyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole
CID 19903927

Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3,5-diphenylpyrrol-2-yl]-2H-tetrazole?
The IUPAC name of 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) is 5-[1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3,5-diphenylpyrrol-2-yl]-2H-tetrazole.
What is the SMILES notation for 5-[1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3,5-diphenylpyrrol-2-yl]-2H-tetrazole?
The canonical SMILES for 5-[1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3,5-diphenylpyrrol-2-yl]-2H-tetrazole is CCCCc1nc(C(F)(F)CCC)nn1Cc1ccc(-n2c(-c3ccccc3)cc(-c3ccccc3)c2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-[1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3,5-diphenylpyrrol-2-yl]-2H-tetrazole?
The InChIKey is AHGCLPINHZMRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F2N8/c1-3-5-16-30-37-33(34(35,36)21-4-2)40-43(30)23-24-17-19-27(20-18-24)44-29(26-14-10-7-11-15-26)22-28(25-12-8-6-9-13-25)31(44)32-38-41-42-39-32/h6-15,17-20,22H,3-5,16,21,23H2,1-2H3,(H,38,39,41,42).
What are the key properties of 5-[1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3,5-diphenylpyrrol-2-yl]-2H-tetrazole?
5-[1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3,5-diphenylpyrrol-2-yl]-2H-tetrazole has a molecular weight of 592.70 g/mol, XLogP of 7.87, 12 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-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3,5-diphenylpyrrol-2-yl]-2H-tetrazole is sourced from PubChem (CID 19804402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).