5-methyl-1-(4-nitrophenyl)tetrazole;5-methyl-2-(4-nitrophenyl)tetrazole;4-(5-methyltetrazol-1-yl)aniline;4-(5-methyltetrazol-2-yl)aniline

C32H32N20O4 — CID 157103551

IUPAC5-methyl-1-(4-nitrophenyl)tetrazole;5-methyl-2-(4-nitrophenyl)tetrazole;4-(5-methyltetrazol-1-yl)aniline;4-(5-methyltetrazol-2-yl)aniline
SMILESCc1nnn(-c2ccc(N)cc2)n1.Cc1nnn(-c2ccc([N+](=O)[O-])cc2)n1.Cc1nnnn1-c1ccc(N)cc1.Cc1nnnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/2C8H7N5O2.2C8H9N5/c1-6-9-10-11-12(6)7-2-4-8(5-3-7)13(14)15;1-6-9-11-12(10-6)7-2-4-8(5-3-7)13(14)15;1-6-10-11-12-13(6)8-4-2-7(9)3-5-8;1-6-10-12-13(11-6)8-4-2-7(9)3-5-8/h2*2-5H,1H3;2*2-5H,9H2,1H3
InChIKeyAGAQJRJPVCJBSV-UHFFFAOYSA-N
MW760.74 g/mol
LogP2.86
Rot. Bonds6

About 5-methyl-1-(4-nitrophenyl)tetrazole;5-methyl-2-(4-nitrophenyl)tetrazole;4-(5-methyltetrazol-1-yl)aniline;4-(5-methyltetrazol-2-yl)aniline

5-methyl-1-(4-nitrophenyl)tetrazole;5-methyl-2-(4-nitrophenyl)tetrazole;4-(5-methyltetrazol-1-yl)aniline;4-(5-methyltetrazol-2-yl)aniline (PubChem CID 157103551) has the molecular formula C32H32N20O4 and a molecular weight of 760.74 g/mol. Its IUPAC name is 5-methyl-1-(4-nitrophenyl)tetrazole;5-methyl-2-(4-nitrophenyl)tetrazole;4-(5-methyltetrazol-1-yl)aniline;4-(5-methyltetrazol-2-yl)aniline.

Molecular Properties

Compound Name5-methyl-1-(4-nitrophenyl)tetrazole;5-methyl-2-(4-nitrophenyl)tetrazole;4-(5-methyltetrazol-1-yl)aniline;4-(5-methyltetrazol-2-yl)aniline
PubChem CID157103551
Molecular FormulaC32H32N20O4
Molecular Weight760.74 g/mol
Exact Mass760.29
IUPAC Name5-methyl-1-(4-nitrophenyl)tetrazole;5-methyl-2-(4-nitrophenyl)tetrazole;4-(5-methyltetrazol-1-yl)aniline;4-(5-methyltetrazol-2-yl)aniline
SMILESCc1nnn(-c2ccc(N)cc2)n1.Cc1nnn(-c2ccc([N+](=O)[O-])cc2)n1.Cc1nnnn1-c1ccc(N)cc1.Cc1nnnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/2C8H7N5O2.2C8H9N5/c1-6-9-10-11-12(6)7-2-4-8(5-3-7)13(14)15;1-6-9-11-12(10-6)7-2-4-8(5-3-7)13(14)15;1-6-10-11-12-13(6)8-4-2-7(9)3-5-8;1-6-10-12-13(11-6)8-4-2-7(9)3-5-8/h2*2-5H,1H3;2*2-5H,9H2,1H3
InChIKeyAGAQJRJPVCJBSV-UHFFFAOYSA-N
XLogP2.86
TPSA312.72 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.74
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-methyl-1-(4-nitrophenyl)tetrazole;5-methyl-2-(4-nitrophenyl)tetrazole;4-(5-methyltetrazol-1-yl)aniline;4-(5-methyltetrazol-2-yl)aniline?
The IUPAC name of 5-methyl-1-(4-nitrophenyl)tetrazole;5-methyl-2-(4-nitrophenyl)tetrazole;4-(5-methyltetrazol-1-yl)aniline;4-(5-methyltetrazol-2-yl)aniline (CID 157103551) is 5-methyl-1-(4-nitrophenyl)tetrazole;5-methyl-2-(4-nitrophenyl)tetrazole;4-(5-methyltetrazol-1-yl)aniline;4-(5-methyltetrazol-2-yl)aniline.
What is the SMILES notation for 5-methyl-1-(4-nitrophenyl)tetrazole;5-methyl-2-(4-nitrophenyl)tetrazole;4-(5-methyltetrazol-1-yl)aniline;4-(5-methyltetrazol-2-yl)aniline?
The canonical SMILES for 5-methyl-1-(4-nitrophenyl)tetrazole;5-methyl-2-(4-nitrophenyl)tetrazole;4-(5-methyltetrazol-1-yl)aniline;4-(5-methyltetrazol-2-yl)aniline is Cc1nnn(-c2ccc(N)cc2)n1.Cc1nnn(-c2ccc([N+](=O)[O-])cc2)n1.Cc1nnnn1-c1ccc(N)cc1.Cc1nnnn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-methyl-1-(4-nitrophenyl)tetrazole;5-methyl-2-(4-nitrophenyl)tetrazole;4-(5-methyltetrazol-1-yl)aniline;4-(5-methyltetrazol-2-yl)aniline?
The InChIKey is AGAQJRJPVCJBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H7N5O2.2C8H9N5/c1-6-9-10-11-12(6)7-2-4-8(5-3-7)13(14)15;1-6-9-11-12(10-6)7-2-4-8(5-3-7)13(14)15;1-6-10-11-12-13(6)8-4-2-7(9)3-5-8;1-6-10-12-13(11-6)8-4-2-7(9)3-5-8/h2*2-5H,1H3;2*2-5H,9H2,1H3.
What are the key properties of 5-methyl-1-(4-nitrophenyl)tetrazole;5-methyl-2-(4-nitrophenyl)tetrazole;4-(5-methyltetrazol-1-yl)aniline;4-(5-methyltetrazol-2-yl)aniline?
5-methyl-1-(4-nitrophenyl)tetrazole;5-methyl-2-(4-nitrophenyl)tetrazole;4-(5-methyltetrazol-1-yl)aniline;4-(5-methyltetrazol-2-yl)aniline has a molecular weight of 760.74 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(4-nitrophenyl)tetrazole;5-methyl-2-(4-nitrophenyl)tetrazole;4-(5-methyltetrazol-1-yl)aniline;4-(5-methyltetrazol-2-yl)aniline is sourced from PubChem (CID 157103551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).