5-[3-tert-butyl-1-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrol-2-yl]-2H-tetrazole

C30H36N8 — CID 19804420

IUPAC5-[3-tert-butyl-1-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrol-2-yl]-2H-tetrazole
SMILESCCCCc1nc(CCc2ccccc2)nn1Cc1ccc(-n2ccc(C(C)(C)C)c2-c2nn[nH]n2)cc1
InChIInChI=1S/C30H36N8/c1-5-6-12-27-31-26(18-15-22-10-8-7-9-11-22)34-38(27)21-23-13-16-24(17-14-23)37-20-19-25(30(2,3)4)28(37)29-32-35-36-33-29/h7-11,13-14,16-17,19-20H,5-6,12,15,18,21H2,1-4H3,(H,32,33,35,36)
InChIKeyLIYZANHBZMMCJA-UHFFFAOYSA-N
MW508.67 g/mol
LogP5.72
Rot. Bonds10

About 5-[3-tert-butyl-1-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrol-2-yl]-2H-tetrazole

5-[3-tert-butyl-1-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrol-2-yl]-2H-tetrazole (PubChem CID 19804420) has the molecular formula C30H36N8 and a molecular weight of 508.67 g/mol. Its IUPAC name is 5-[3-tert-butyl-1-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrol-2-yl]-2H-tetrazole.

Molecular Properties

Compound Name5-[3-tert-butyl-1-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrol-2-yl]-2H-tetrazole
PubChem CID19804420
Molecular FormulaC30H36N8
Molecular Weight508.67 g/mol
Exact Mass508.31
IUPAC Name5-[3-tert-butyl-1-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrol-2-yl]-2H-tetrazole
SMILESCCCCc1nc(CCc2ccccc2)nn1Cc1ccc(-n2ccc(C(C)(C)C)c2-c2nn[nH]n2)cc1
InChIInChI=1S/C30H36N8/c1-5-6-12-27-31-26(18-15-22-10-8-7-9-11-22)34-38(27)21-23-13-16-24(17-14-23)37-20-19-25(30(2,3)4)28(37)29-32-35-36-33-29/h7-11,13-14,16-17,19-20H,5-6,12,15,18,21H2,1-4H3,(H,32,33,35,36)
InChIKeyLIYZANHBZMMCJA-UHFFFAOYSA-N
XLogP5.72
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.67
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole
CID 18994898
5-[5-bromo-1-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrol-2-yl]-2H-tetrazole
CID 18994844
5-[1-[4-[(3,5-dipropyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-fluoropyrrol-2-yl]-2H-tetrazole
CID 18994818
5-[1-[4-[(3,5-dipropyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-propan-2-ylpyrrol-2-yl]-2H-tetrazole
CID 18994993
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-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-dimethylpyrrol-2-yl]-2H-tetrazole
CID 18995178
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
3-[4-[[5-pentyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-4-(2H-tetrazol-5-yl)pyridine
CID 19976816
5-[1-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-methylpyrrol-2-yl]-2H-tetrazole
CID 18994678
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-[2-[4-[(5-pentyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903551

Frequently Asked Questions

What is the IUPAC name of 5-[3-tert-butyl-1-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrol-2-yl]-2H-tetrazole?
The IUPAC name of 5-[3-tert-butyl-1-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrol-2-yl]-2H-tetrazole (CID 19804420) is 5-[3-tert-butyl-1-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrol-2-yl]-2H-tetrazole.
What is the SMILES notation for 5-[3-tert-butyl-1-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrol-2-yl]-2H-tetrazole?
The canonical SMILES for 5-[3-tert-butyl-1-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrol-2-yl]-2H-tetrazole is CCCCc1nc(CCc2ccccc2)nn1Cc1ccc(-n2ccc(C(C)(C)C)c2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-[3-tert-butyl-1-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrol-2-yl]-2H-tetrazole?
The InChIKey is LIYZANHBZMMCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8/c1-5-6-12-27-31-26(18-15-22-10-8-7-9-11-22)34-38(27)21-23-13-16-24(17-14-23)37-20-19-25(30(2,3)4)28(37)29-32-35-36-33-29/h7-11,13-14,16-17,19-20H,5-6,12,15,18,21H2,1-4H3,(H,32,33,35,36).
What are the key properties of 5-[3-tert-butyl-1-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrol-2-yl]-2H-tetrazole?
5-[3-tert-butyl-1-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrol-2-yl]-2H-tetrazole has a molecular weight of 508.67 g/mol, XLogP of 5.72, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-tert-butyl-1-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrol-2-yl]-2H-tetrazole is sourced from PubChem (CID 19804420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).