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

C22H26F2N8 — CID 19804390

IUPAC5-[1-[4-[(3-butan-2-yl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-difluoropyrrol-2-yl]-2H-tetrazole
SMILESCCCCc1nc(C(C)CC)nn1Cc1ccc(-n2c(F)cc(F)c2-c2nn[nH]n2)cc1
InChIInChI=1S/C22H26F2N8/c1-4-6-7-19-25-21(14(3)5-2)28-31(19)13-15-8-10-16(11-9-15)32-18(24)12-17(23)20(32)22-26-29-30-27-22/h8-12,14H,4-7,13H2,1-3H3,(H,26,27,29,30)
InChIKeyOTVLDZSXKQQCQK-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.43
Rot. Bonds9

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

5-[1-[4-[(3-butan-2-yl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-difluoropyrrol-2-yl]-2H-tetrazole (PubChem CID 19804390) has the molecular formula C22H26F2N8 and a molecular weight of 440.50 g/mol. Its IUPAC name is 5-[1-[4-[(3-butan-2-yl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-difluoropyrrol-2-yl]-2H-tetrazole.

Molecular Properties

Compound Name5-[1-[4-[(3-butan-2-yl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-difluoropyrrol-2-yl]-2H-tetrazole
PubChem CID19804390
Molecular FormulaC22H26F2N8
Molecular Weight440.50 g/mol
Exact Mass440.22
IUPAC Name5-[1-[4-[(3-butan-2-yl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-difluoropyrrol-2-yl]-2H-tetrazole
SMILESCCCCc1nc(C(C)CC)nn1Cc1ccc(-n2c(F)cc(F)c2-c2nn[nH]n2)cc1
InChIInChI=1S/C22H26F2N8/c1-4-6-7-19-25-21(14(3)5-2)28-31(19)13-15-8-10-16(11-9-15)32-18(24)12-17(23)20(32)22-26-29-30-27-22/h8-12,14H,4-7,13H2,1-3H3,(H,26,27,29,30)
InChIKeyOTVLDZSXKQQCQK-UHFFFAOYSA-N
XLogP4.43
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
3-[4-[(3-butan-2-yl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine
CID 19976418
4-[4-[(3-butan-2-yl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 19976342
5-[1-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-dimethylpyrrol-2-yl]-2H-tetrazole
CID 18995178
4-[4-[(3-butan-2-yl-5-pentyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 19976221
5-[1-[4-[(5-butan-2-yl-3-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-fluoropyrrol-2-yl]-2H-tetrazole
CID 18995173
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-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3,5-dichloropyrrol-2-yl]-2H-tetrazole
CID 18994866
5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-propan-2-ylpyrrol-2-yl]-2H-tetrazole
CID 18995051
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-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-methylpyrrol-2-yl]-2H-tetrazole
CID 18994678
2-[4-[(3-butan-2-yl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 19976269

Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-[(3-butan-2-yl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-difluoropyrrol-2-yl]-2H-tetrazole?
The IUPAC name of 5-[1-[4-[(3-butan-2-yl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-difluoropyrrol-2-yl]-2H-tetrazole (CID 19804390) is 5-[1-[4-[(3-butan-2-yl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-difluoropyrrol-2-yl]-2H-tetrazole.
What is the SMILES notation for 5-[1-[4-[(3-butan-2-yl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-difluoropyrrol-2-yl]-2H-tetrazole?
The canonical SMILES for 5-[1-[4-[(3-butan-2-yl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-difluoropyrrol-2-yl]-2H-tetrazole is CCCCc1nc(C(C)CC)nn1Cc1ccc(-n2c(F)cc(F)c2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-[1-[4-[(3-butan-2-yl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-difluoropyrrol-2-yl]-2H-tetrazole?
The InChIKey is OTVLDZSXKQQCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N8/c1-4-6-7-19-25-21(14(3)5-2)28-31(19)13-15-8-10-16(11-9-15)32-18(24)12-17(23)20(32)22-26-29-30-27-22/h8-12,14H,4-7,13H2,1-3H3,(H,26,27,29,30).
What are the key properties of 5-[1-[4-[(3-butan-2-yl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-difluoropyrrol-2-yl]-2H-tetrazole?
5-[1-[4-[(3-butan-2-yl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-difluoropyrrol-2-yl]-2H-tetrazole has a molecular weight of 440.50 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-[(3-butan-2-yl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-difluoropyrrol-2-yl]-2H-tetrazole is sourced from PubChem (CID 19804390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).