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

C22H27N9O2 — CID 10072403

IUPAC5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-4-nitropyrrol-2-yl]-2H-tetrazole
SMILESCCCCc1nc(CCCC)n(Cc2ccc(-n3cc([N+](=O)[O-])cc3-c3nn[nH]n3)cc2)n1
InChIInChI=1S/C22H27N9O2/c1-3-5-7-20-23-21(8-6-4-2)30(26-20)14-16-9-11-17(12-10-16)29-15-18(31(32)33)13-19(29)22-24-27-28-25-22/h9-13,15H,3-8,14H2,1-2H3,(H,24,25,27,28)
InChIKeyRZNUCHDVWZRVTL-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]-4-nitropyrrol-2-yl]-2H-tetrazole

5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-4-nitropyrrol-2-yl]-2H-tetrazole (PubChem CID 10072403) 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]-4-nitropyrrol-2-yl]-2H-tetrazole.

Molecular Properties

Compound Name5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-4-nitropyrrol-2-yl]-2H-tetrazole
PubChem CID10072403
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]-4-nitropyrrol-2-yl]-2H-tetrazole
SMILESCCCCc1nc(CCCC)n(Cc2ccc(-n3cc([N+](=O)[O-])cc3-c3nn[nH]n3)cc2)n1
InChIInChI=1S/C22H27N9O2/c1-3-5-7-20-23-21(8-6-4-2)30(26-20)14-16-9-11-17(12-10-16)29-15-18(31(32)33)13-19(29)22-24-27-28-25-22/h9-13,15H,3-8,14H2,1-2H3,(H,24,25,27,28)
InChIKeyRZNUCHDVWZRVTL-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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Related Compounds

5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-fluoropyrrol-2-yl]-2H-tetrazole
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5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole
CID 10408951
5-[1-[4-[(3,5-Dibutyl-1H-1,2,4-triazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrrol-2-yl]-1H-tetrazole
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4-N-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-5-nitropyrimidine-4,6-diamine
CID 9680914
2-[1-[2-[2-[(E)-2-(4-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl]triazol-4-yl]pyridine
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5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-3-yl]-2H-tetrazole
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US10273222, Example 63
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US11136337, Example 4.7
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4-[5-Dimethylaminomethyl-4-(5-pyridin-4-yl-4H-[1,2,4]triazol-3-yl)-[1,2,3]triazol-1-yl]-furazan-3-ylamine
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4-Methyl-1-[[4-(1-methylpyrazol-4-yl)-5-(4-nitrophenyl)imidazol-1-yl]methyl]triazole
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2-[1-[2-[5-nitro-2-[(E)-2-phenylethenyl]imidazol-1-yl]ethyl]triazol-4-yl]pyridine
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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]-4-nitropyrrol-2-yl]-2H-tetrazole?
The IUPAC name of 5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-4-nitropyrrol-2-yl]-2H-tetrazole (CID 10072403) is 5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-4-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]-4-nitropyrrol-2-yl]-2H-tetrazole?
The canonical SMILES for 5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-4-nitropyrrol-2-yl]-2H-tetrazole is CCCCc1nc(CCCC)n(Cc2ccc(-n3cc([N+](=O)[O-])cc3-c3nn[nH]n3)cc2)n1.
What is the InChIKey of 5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-4-nitropyrrol-2-yl]-2H-tetrazole?
The InChIKey is RZNUCHDVWZRVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N9O2/c1-3-5-7-20-23-21(8-6-4-2)30(26-20)14-16-9-11-17(12-10-16)29-15-18(31(32)33)13-19(29)22-24-27-28-25-22/h9-13,15H,3-8,14H2,1-2H3,(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]-4-nitropyrrol-2-yl]-2H-tetrazole?
5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-4-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]-4-nitropyrrol-2-yl]-2H-tetrazole is sourced from PubChem (CID 10072403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).