5-[(2-methylphenyl)methyl]-2-prop-2-enyltetrazole

C12H14N4 — CID 71912837

IUPAC5-[(2-methylphenyl)methyl]-2-prop-2-enyltetrazole
SMILESC=CCn1nnc(Cc2ccccc2C)n1
InChIInChI=1S/C12H14N4/c1-3-8-16-14-12(13-15-16)9-11-7-5-4-6-10(11)2/h3-7H,1,8-9H2,2H3
InChIKeyWOHOODOKQDIBLC-UHFFFAOYSA-N
MW214.27 g/mol
LogP1.76
Rot. Bonds4

About 5-[(2-methylphenyl)methyl]-2-prop-2-enyltetrazole

5-[(2-methylphenyl)methyl]-2-prop-2-enyltetrazole (PubChem CID 71912837) has the molecular formula C12H14N4 and a molecular weight of 214.27 g/mol. Its IUPAC name is 5-[(2-methylphenyl)methyl]-2-prop-2-enyltetrazole.

Molecular Properties

Compound Name5-[(2-methylphenyl)methyl]-2-prop-2-enyltetrazole
PubChem CID71912837
Molecular FormulaC12H14N4
Molecular Weight214.27 g/mol
Exact Mass214.12
IUPAC Name5-[(2-methylphenyl)methyl]-2-prop-2-enyltetrazole
SMILESC=CCn1nnc(Cc2ccccc2C)n1
InChIInChI=1S/C12H14N4/c1-3-8-16-14-12(13-15-16)9-11-7-5-4-6-10(11)2/h3-7H,1,8-9H2,2H3
InChIKeyWOHOODOKQDIBLC-UHFFFAOYSA-N
XLogP1.76
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylphenyl)methyl]-2-prop-2-enyltetrazole?
The IUPAC name of 5-[(2-methylphenyl)methyl]-2-prop-2-enyltetrazole (CID 71912837) is 5-[(2-methylphenyl)methyl]-2-prop-2-enyltetrazole.
What is the SMILES notation for 5-[(2-methylphenyl)methyl]-2-prop-2-enyltetrazole?
The canonical SMILES for 5-[(2-methylphenyl)methyl]-2-prop-2-enyltetrazole is C=CCn1nnc(Cc2ccccc2C)n1.
What is the InChIKey of 5-[(2-methylphenyl)methyl]-2-prop-2-enyltetrazole?
The InChIKey is WOHOODOKQDIBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4/c1-3-8-16-14-12(13-15-16)9-11-7-5-4-6-10(11)2/h3-7H,1,8-9H2,2H3.
What are the key properties of 5-[(2-methylphenyl)methyl]-2-prop-2-enyltetrazole?
5-[(2-methylphenyl)methyl]-2-prop-2-enyltetrazole has a molecular weight of 214.27 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylphenyl)methyl]-2-prop-2-enyltetrazole is sourced from PubChem (CID 71912837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).