5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-nitropyrrol-2-yl]-2H-tetrazole

C22H27N9O2 — CID 18995053

IUPAC5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-nitropyrrol-2-yl]-2H-tetrazole
SMILESCCCCc1nc(CCCC)n(Cc2ccc(-n3c(-c4nn[nH]n4)ccc3[N+](=O)[O-])cc2)n1
InChIInChI=1S/C22H27N9O2/c1-3-5-7-19-23-20(8-6-4-2)29(26-19)15-16-9-11-17(12-10-16)30-18(22-24-27-28-25-22)13-14-21(30)31(32)33/h9-14H,3-8,15H2,1-2H3,(H,24,25,27,28)
InChIKeyFOVGKLPZHKXBHK-UHFFFAOYSA-N
MW449.52 g/mol
LogP3.89
Rot. Bonds11

About 5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-nitropyrrol-2-yl]-2H-tetrazole

5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-nitropyrrol-2-yl]-2H-tetrazole (PubChem CID 18995053) has the molecular formula C22H27N9O2 and a molecular weight of 449.52 g/mol. Its IUPAC name is 5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-nitropyrrol-2-yl]-2H-tetrazole.

Molecular Properties

Compound Name5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-nitropyrrol-2-yl]-2H-tetrazole
PubChem CID18995053
Molecular FormulaC22H27N9O2
Molecular Weight449.52 g/mol
Exact Mass449.23
IUPAC Name5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-nitropyrrol-2-yl]-2H-tetrazole
SMILESCCCCc1nc(CCCC)n(Cc2ccc(-n3c(-c4nn[nH]n4)ccc3[N+](=O)[O-])cc2)n1
InChIInChI=1S/C22H27N9O2/c1-3-5-7-19-23-20(8-6-4-2)29(26-19)15-16-9-11-17(12-10-16)30-18(22-24-27-28-25-22)13-14-21(30)31(32)33/h9-14H,3-8,15H2,1-2H3,(H,24,25,27,28)
InChIKeyFOVGKLPZHKXBHK-UHFFFAOYSA-N
XLogP3.89
TPSA133.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-nitropyrrol-2-yl]-2H-tetrazole?
The IUPAC name of 5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-nitropyrrol-2-yl]-2H-tetrazole (CID 18995053) is 5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-nitropyrrol-2-yl]-2H-tetrazole.
What is the SMILES notation for 5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-nitropyrrol-2-yl]-2H-tetrazole?
The canonical SMILES for 5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-nitropyrrol-2-yl]-2H-tetrazole is CCCCc1nc(CCCC)n(Cc2ccc(-n3c(-c4nn[nH]n4)ccc3[N+](=O)[O-])cc2)n1.
What is the InChIKey of 5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-nitropyrrol-2-yl]-2H-tetrazole?
The InChIKey is FOVGKLPZHKXBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N9O2/c1-3-5-7-19-23-20(8-6-4-2)29(26-19)15-16-9-11-17(12-10-16)30-18(22-24-27-28-25-22)13-14-21(30)31(32)33/h9-14H,3-8,15H2,1-2H3,(H,24,25,27,28).
What are the key properties of 5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-nitropyrrol-2-yl]-2H-tetrazole?
5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-nitropyrrol-2-yl]-2H-tetrazole has a molecular weight of 449.52 g/mol, XLogP of 3.89, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-nitropyrrol-2-yl]-2H-tetrazole is sourced from PubChem (CID 18995053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).