2-[(2-methylphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]tetrazole

C16H13F3N4 — CID 7845047

IUPAC2-[(2-methylphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]tetrazole
SMILESCc1ccccc1Cn1nnc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C16H13F3N4/c1-11-5-2-3-6-13(11)10-23-21-15(20-22-23)12-7-4-8-14(9-12)16(17,18)19/h2-9H,10H2,1H3
InChIKeyROCBJEFUHMHBGG-UHFFFAOYSA-N
MW318.30 g/mol
LogP3.72
Rot. Bonds3

About 2-[(2-methylphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]tetrazole

2-[(2-methylphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]tetrazole (PubChem CID 7845047) has the molecular formula C16H13F3N4 and a molecular weight of 318.30 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]tetrazole.

Molecular Properties

Compound Name2-[(2-methylphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]tetrazole
PubChem CID7845047
Molecular FormulaC16H13F3N4
Molecular Weight318.30 g/mol
Exact Mass318.11
IUPAC Name2-[(2-methylphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]tetrazole
SMILESCc1ccccc1Cn1nnc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C16H13F3N4/c1-11-5-2-3-6-13(11)10-23-21-15(20-22-23)12-7-4-8-14(9-12)16(17,18)19/h2-9H,10H2,1H3
InChIKeyROCBJEFUHMHBGG-UHFFFAOYSA-N
XLogP3.72
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]tetrazole?
The IUPAC name of 2-[(2-methylphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]tetrazole (CID 7845047) is 2-[(2-methylphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]tetrazole.
What is the SMILES notation for 2-[(2-methylphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]tetrazole?
The canonical SMILES for 2-[(2-methylphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]tetrazole is Cc1ccccc1Cn1nnc(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 2-[(2-methylphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]tetrazole?
The InChIKey is ROCBJEFUHMHBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4/c1-11-5-2-3-6-13(11)10-23-21-15(20-22-23)12-7-4-8-14(9-12)16(17,18)19/h2-9H,10H2,1H3.
What are the key properties of 2-[(2-methylphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]tetrazole?
2-[(2-methylphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]tetrazole has a molecular weight of 318.30 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]tetrazole is sourced from PubChem (CID 7845047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).