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

C28H38F2N8 — CID 18994745

IUPAC5-[1-[4-[[5-butyl-3-(1,1-difluoropentyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-pentylpyrrol-2-yl]-2H-tetrazole
SMILESCCCCCc1ccn(-c2ccc(Cn3nc(C(F)(F)CCCC)nc3CCCC)cc2)c1-c1nn[nH]n1
InChIInChI=1S/C28H38F2N8/c1-4-7-10-11-22-17-19-37(25(22)26-32-35-36-33-26)23-15-13-21(14-16-23)20-38-24(12-8-5-2)31-27(34-38)28(29,30)18-9-6-3/h13-17,19H,4-12,18,20H2,1-3H3,(H,32,33,35,36)
InChIKeyFTENKXKXVMWONI-UHFFFAOYSA-N
MW524.66 g/mol
LogP6.65
Rot. Bonds15

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

5-[1-[4-[[5-butyl-3-(1,1-difluoropentyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-pentylpyrrol-2-yl]-2H-tetrazole (PubChem CID 18994745) has the molecular formula C28H38F2N8 and a molecular weight of 524.66 g/mol. Its IUPAC name is 5-[1-[4-[[5-butyl-3-(1,1-difluoropentyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-pentylpyrrol-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-pentylpyrrol-2-yl]-2H-tetrazole
PubChem CID18994745
Molecular FormulaC28H38F2N8
Molecular Weight524.66 g/mol
Exact Mass524.32
IUPAC Name5-[1-[4-[[5-butyl-3-(1,1-difluoropentyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-pentylpyrrol-2-yl]-2H-tetrazole
SMILESCCCCCc1ccn(-c2ccc(Cn3nc(C(F)(F)CCCC)nc3CCCC)cc2)c1-c1nn[nH]n1
InChIInChI=1S/C28H38F2N8/c1-4-7-10-11-22-17-19-37(25(22)26-32-35-36-33-26)23-15-13-21(14-16-23)20-38-24(12-8-5-2)31-27(34-38)28(29,30)18-9-6-3/h13-17,19H,4-12,18,20H2,1-3H3,(H,32,33,35,36)
InChIKeyFTENKXKXVMWONI-UHFFFAOYSA-N
XLogP6.65
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.66
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-pentylpyrrol-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-pentylpyrrol-2-yl]-2H-tetrazole (CID 18994745) is 5-[1-[4-[[5-butyl-3-(1,1-difluoropentyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-pentylpyrrol-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-pentylpyrrol-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-pentylpyrrol-2-yl]-2H-tetrazole is CCCCCc1ccn(-c2ccc(Cn3nc(C(F)(F)CCCC)nc3CCCC)cc2)c1-c1nn[nH]n1.
What is the InChIKey of 5-[1-[4-[[5-butyl-3-(1,1-difluoropentyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-pentylpyrrol-2-yl]-2H-tetrazole?
The InChIKey is FTENKXKXVMWONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F2N8/c1-4-7-10-11-22-17-19-37(25(22)26-32-35-36-33-26)23-15-13-21(14-16-23)20-38-24(12-8-5-2)31-27(34-38)28(29,30)18-9-6-3/h13-17,19H,4-12,18,20H2,1-3H3,(H,32,33,35,36).
What are the key properties of 5-[1-[4-[[5-butyl-3-(1,1-difluoropentyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-pentylpyrrol-2-yl]-2H-tetrazole?
5-[1-[4-[[5-butyl-3-(1,1-difluoropentyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-pentylpyrrol-2-yl]-2H-tetrazole has a molecular weight of 524.66 g/mol, XLogP of 6.65, 15 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-pentylpyrrol-2-yl]-2H-tetrazole is sourced from PubChem (CID 18994745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).