2-(3-methoxypropyl)-5-[(4-methylphenyl)methyl]tetrazole

C13H18N4O — CID 100678480

IUPAC2-(3-methoxypropyl)-5-[(4-methylphenyl)methyl]tetrazole
SMILESCOCCCn1nnc(Cc2ccc(C)cc2)n1
InChIInChI=1S/C13H18N4O/c1-11-4-6-12(7-5-11)10-13-14-16-17(15-13)8-3-9-18-2/h4-7H,3,8-10H2,1-2H3
InChIKeyCPVYORPEFSVZBB-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.61
Rot. Bonds6

About 2-(3-methoxypropyl)-5-[(4-methylphenyl)methyl]tetrazole

2-(3-methoxypropyl)-5-[(4-methylphenyl)methyl]tetrazole (PubChem CID 100678480) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-(3-methoxypropyl)-5-[(4-methylphenyl)methyl]tetrazole.

Molecular Properties

Compound Name2-(3-methoxypropyl)-5-[(4-methylphenyl)methyl]tetrazole
PubChem CID100678480
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name2-(3-methoxypropyl)-5-[(4-methylphenyl)methyl]tetrazole
SMILESCOCCCn1nnc(Cc2ccc(C)cc2)n1
InChIInChI=1S/C13H18N4O/c1-11-4-6-12(7-5-11)10-13-14-16-17(15-13)8-3-9-18-2/h4-7H,3,8-10H2,1-2H3
InChIKeyCPVYORPEFSVZBB-UHFFFAOYSA-N
XLogP1.61
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.61
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 2-(3-methoxypropyl)-5-[(4-methylphenyl)methyl]tetrazole?
The IUPAC name of 2-(3-methoxypropyl)-5-[(4-methylphenyl)methyl]tetrazole (CID 100678480) is 2-(3-methoxypropyl)-5-[(4-methylphenyl)methyl]tetrazole.
What is the SMILES notation for 2-(3-methoxypropyl)-5-[(4-methylphenyl)methyl]tetrazole?
The canonical SMILES for 2-(3-methoxypropyl)-5-[(4-methylphenyl)methyl]tetrazole is COCCCn1nnc(Cc2ccc(C)cc2)n1.
What is the InChIKey of 2-(3-methoxypropyl)-5-[(4-methylphenyl)methyl]tetrazole?
The InChIKey is CPVYORPEFSVZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-11-4-6-12(7-5-11)10-13-14-16-17(15-13)8-3-9-18-2/h4-7H,3,8-10H2,1-2H3.
What are the key properties of 2-(3-methoxypropyl)-5-[(4-methylphenyl)methyl]tetrazole?
2-(3-methoxypropyl)-5-[(4-methylphenyl)methyl]tetrazole has a molecular weight of 246.31 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropyl)-5-[(4-methylphenyl)methyl]tetrazole is sourced from PubChem (CID 100678480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).