5-[(4-bromophenyl)methyl]-1-(3-methoxypropyl)tetrazole

C12H15BrN4O — CID 75477703

IUPAC5-[(4-bromophenyl)methyl]-1-(3-methoxypropyl)tetrazole
SMILESCOCCCn1nnnc1Cc1ccc(Br)cc1
InChIInChI=1S/C12H15BrN4O/c1-18-8-2-7-17-12(14-15-16-17)9-10-3-5-11(13)6-4-10/h3-6H,2,7-9H2,1H3
InChIKeyNEXJFYBLIQPODB-UHFFFAOYSA-N
MW311.18 g/mol
LogP2.06
Rot. Bonds6

About 5-[(4-bromophenyl)methyl]-1-(3-methoxypropyl)tetrazole

5-[(4-bromophenyl)methyl]-1-(3-methoxypropyl)tetrazole (PubChem CID 75477703) has the molecular formula C12H15BrN4O and a molecular weight of 311.18 g/mol. Its IUPAC name is 5-[(4-bromophenyl)methyl]-1-(3-methoxypropyl)tetrazole.

Molecular Properties

Compound Name5-[(4-bromophenyl)methyl]-1-(3-methoxypropyl)tetrazole
PubChem CID75477703
Molecular FormulaC12H15BrN4O
Molecular Weight311.18 g/mol
Exact Mass310.04
IUPAC Name5-[(4-bromophenyl)methyl]-1-(3-methoxypropyl)tetrazole
SMILESCOCCCn1nnnc1Cc1ccc(Br)cc1
InChIInChI=1S/C12H15BrN4O/c1-18-8-2-7-17-12(14-15-16-17)9-10-3-5-11(13)6-4-10/h3-6H,2,7-9H2,1H3
InChIKeyNEXJFYBLIQPODB-UHFFFAOYSA-N
XLogP2.06
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)methyl]-1-(3-methoxypropyl)tetrazole?
The IUPAC name of 5-[(4-bromophenyl)methyl]-1-(3-methoxypropyl)tetrazole (CID 75477703) is 5-[(4-bromophenyl)methyl]-1-(3-methoxypropyl)tetrazole.
What is the SMILES notation for 5-[(4-bromophenyl)methyl]-1-(3-methoxypropyl)tetrazole?
The canonical SMILES for 5-[(4-bromophenyl)methyl]-1-(3-methoxypropyl)tetrazole is COCCCn1nnnc1Cc1ccc(Br)cc1.
What is the InChIKey of 5-[(4-bromophenyl)methyl]-1-(3-methoxypropyl)tetrazole?
The InChIKey is NEXJFYBLIQPODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O/c1-18-8-2-7-17-12(14-15-16-17)9-10-3-5-11(13)6-4-10/h3-6H,2,7-9H2,1H3.
What are the key properties of 5-[(4-bromophenyl)methyl]-1-(3-methoxypropyl)tetrazole?
5-[(4-bromophenyl)methyl]-1-(3-methoxypropyl)tetrazole has a molecular weight of 311.18 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)methyl]-1-(3-methoxypropyl)tetrazole is sourced from PubChem (CID 75477703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).