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

C27H36F2N8 — CID 18994838

IUPAC5-[1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-pentylpyrrol-2-yl]-2H-tetrazole
SMILESCCCCCc1ccn(-c2ccc(Cn3nc(C(F)(F)CCC)nc3CCCC)cc2)c1-c1nn[nH]n1
InChIInChI=1S/C27H36F2N8/c1-4-7-9-10-21-16-18-36(24(21)25-31-34-35-32-25)22-14-12-20(13-15-22)19-37-23(11-8-5-2)30-26(33-37)27(28,29)17-6-3/h12-16,18H,4-11,17,19H2,1-3H3,(H,31,32,34,35)
InChIKeyVXJFCIUVOZOZPO-UHFFFAOYSA-N
MW510.64 g/mol
LogP6.26
Rot. Bonds14

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

5-[1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-pentylpyrrol-2-yl]-2H-tetrazole (PubChem CID 18994838) has the molecular formula C27H36F2N8 and a molecular weight of 510.64 g/mol. Its IUPAC name is 5-[1-[4-[[5-butyl-3-(1,1-difluorobutyl)-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-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-pentylpyrrol-2-yl]-2H-tetrazole
PubChem CID18994838
Molecular FormulaC27H36F2N8
Molecular Weight510.64 g/mol
Exact Mass510.30
IUPAC Name5-[1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-pentylpyrrol-2-yl]-2H-tetrazole
SMILESCCCCCc1ccn(-c2ccc(Cn3nc(C(F)(F)CCC)nc3CCCC)cc2)c1-c1nn[nH]n1
InChIInChI=1S/C27H36F2N8/c1-4-7-9-10-21-16-18-36(24(21)25-31-34-35-32-25)22-14-12-20(13-15-22)19-37-23(11-8-5-2)30-26(33-37)27(28,29)17-6-3/h12-16,18H,4-11,17,19H2,1-3H3,(H,31,32,34,35)
InChIKeyVXJFCIUVOZOZPO-UHFFFAOYSA-N
XLogP6.26
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.64
LogP ≤ 56.26
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-difluorobutyl)-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-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-pentylpyrrol-2-yl]-2H-tetrazole (CID 18994838) is 5-[1-[4-[[5-butyl-3-(1,1-difluorobutyl)-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-difluorobutyl)-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-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-pentylpyrrol-2-yl]-2H-tetrazole is CCCCCc1ccn(-c2ccc(Cn3nc(C(F)(F)CCC)nc3CCCC)cc2)c1-c1nn[nH]n1.
What is the InChIKey of 5-[1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-pentylpyrrol-2-yl]-2H-tetrazole?
The InChIKey is VXJFCIUVOZOZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F2N8/c1-4-7-9-10-21-16-18-36(24(21)25-31-34-35-32-25)22-14-12-20(13-15-22)19-37-23(11-8-5-2)30-26(33-37)27(28,29)17-6-3/h12-16,18H,4-11,17,19H2,1-3H3,(H,31,32,34,35).
What are the key properties of 5-[1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-pentylpyrrol-2-yl]-2H-tetrazole?
5-[1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-pentylpyrrol-2-yl]-2H-tetrazole has a molecular weight of 510.64 g/mol, XLogP of 6.26, 14 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-pentylpyrrol-2-yl]-2H-tetrazole is sourced from PubChem (CID 18994838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).