5-[4-(1-azido-7-fluoro-2,3-dihydro-1H-inden-4-yl)-3,5-dimethylphenyl]-2-methyltetrazole

C19H18FN7 — CID 126592176

IUPAC5-[4-(1-azido-7-fluoro-2,3-dihydro-1H-inden-4-yl)-3,5-dimethylphenyl]-2-methyltetrazole
SMILESCc1cc(-c2nnn(C)n2)cc(C)c1-c1ccc(F)c2c1CCC2N=[N+]=[N-]
InChIInChI=1S/C19H18FN7/c1-10-8-12(19-23-26-27(3)24-19)9-11(2)17(10)13-4-6-15(20)18-14(13)5-7-16(18)22-25-21/h4,6,8-9,16H,5,7H2,1-3H3
InChIKeyTWWCZWMWMIWEOF-UHFFFAOYSA-N
MW363.40 g/mol
LogP4.60
Rot. Bonds3

About 5-[4-(1-azido-7-fluoro-2,3-dihydro-1H-inden-4-yl)-3,5-dimethylphenyl]-2-methyltetrazole

5-[4-(1-azido-7-fluoro-2,3-dihydro-1H-inden-4-yl)-3,5-dimethylphenyl]-2-methyltetrazole (PubChem CID 126592176) has the molecular formula C19H18FN7 and a molecular weight of 363.40 g/mol. Its IUPAC name is 5-[4-(1-azido-7-fluoro-2,3-dihydro-1H-inden-4-yl)-3,5-dimethylphenyl]-2-methyltetrazole.

Molecular Properties

Compound Name5-[4-(1-azido-7-fluoro-2,3-dihydro-1H-inden-4-yl)-3,5-dimethylphenyl]-2-methyltetrazole
PubChem CID126592176
Molecular FormulaC19H18FN7
Molecular Weight363.40 g/mol
Exact Mass363.16
IUPAC Name5-[4-(1-azido-7-fluoro-2,3-dihydro-1H-inden-4-yl)-3,5-dimethylphenyl]-2-methyltetrazole
SMILESCc1cc(-c2nnn(C)n2)cc(C)c1-c1ccc(F)c2c1CCC2N=[N+]=[N-]
InChIInChI=1S/C19H18FN7/c1-10-8-12(19-23-26-27(3)24-19)9-11(2)17(10)13-4-6-15(20)18-14(13)5-7-16(18)22-25-21/h4,6,8-9,16H,5,7H2,1-3H3
InChIKeyTWWCZWMWMIWEOF-UHFFFAOYSA-N
XLogP4.60
TPSA92.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-azido-7-fluoro-2,3-dihydro-1H-inden-4-yl)-3,5-dimethylphenyl]-2-methyltetrazole?
The IUPAC name of 5-[4-(1-azido-7-fluoro-2,3-dihydro-1H-inden-4-yl)-3,5-dimethylphenyl]-2-methyltetrazole (CID 126592176) is 5-[4-(1-azido-7-fluoro-2,3-dihydro-1H-inden-4-yl)-3,5-dimethylphenyl]-2-methyltetrazole.
What is the SMILES notation for 5-[4-(1-azido-7-fluoro-2,3-dihydro-1H-inden-4-yl)-3,5-dimethylphenyl]-2-methyltetrazole?
The canonical SMILES for 5-[4-(1-azido-7-fluoro-2,3-dihydro-1H-inden-4-yl)-3,5-dimethylphenyl]-2-methyltetrazole is Cc1cc(-c2nnn(C)n2)cc(C)c1-c1ccc(F)c2c1CCC2N=[N+]=[N-].
What is the InChIKey of 5-[4-(1-azido-7-fluoro-2,3-dihydro-1H-inden-4-yl)-3,5-dimethylphenyl]-2-methyltetrazole?
The InChIKey is TWWCZWMWMIWEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN7/c1-10-8-12(19-23-26-27(3)24-19)9-11(2)17(10)13-4-6-15(20)18-14(13)5-7-16(18)22-25-21/h4,6,8-9,16H,5,7H2,1-3H3.
What are the key properties of 5-[4-(1-azido-7-fluoro-2,3-dihydro-1H-inden-4-yl)-3,5-dimethylphenyl]-2-methyltetrazole?
5-[4-(1-azido-7-fluoro-2,3-dihydro-1H-inden-4-yl)-3,5-dimethylphenyl]-2-methyltetrazole has a molecular weight of 363.40 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-azido-7-fluoro-2,3-dihydro-1H-inden-4-yl)-3,5-dimethylphenyl]-2-methyltetrazole is sourced from PubChem (CID 126592176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).