2-[(4-methylsulfanylphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]tetrazole

C16H13F3N4S — CID 2569229

IUPAC2-[(4-methylsulfanylphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]tetrazole
SMILESCSc1ccc(Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C16H13F3N4S/c1-24-14-7-5-11(6-8-14)10-23-21-15(20-22-23)12-3-2-4-13(9-12)16(17,18)19/h2-9H,10H2,1H3
InChIKeyVEMICCBELRRWQC-UHFFFAOYSA-N
MW350.37 g/mol
LogP4.13
Rot. Bonds4

About 2-[(4-methylsulfanylphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]tetrazole

2-[(4-methylsulfanylphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]tetrazole (PubChem CID 2569229) has the molecular formula C16H13F3N4S and a molecular weight of 350.37 g/mol. Its IUPAC name is 2-[(4-methylsulfanylphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]tetrazole.

Molecular Properties

Compound Name2-[(4-methylsulfanylphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]tetrazole
PubChem CID2569229
Molecular FormulaC16H13F3N4S
Molecular Weight350.37 g/mol
Exact Mass350.08
IUPAC Name2-[(4-methylsulfanylphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]tetrazole
SMILESCSc1ccc(Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C16H13F3N4S/c1-24-14-7-5-11(6-8-14)10-23-21-15(20-22-23)12-3-2-4-13(9-12)16(17,18)19/h2-9H,10H2,1H3
InChIKeyVEMICCBELRRWQC-UHFFFAOYSA-N
XLogP4.13
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(4-methylsulfanylphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]tetrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylsulfanylphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]tetrazole?
The IUPAC name of 2-[(4-methylsulfanylphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]tetrazole (CID 2569229) is 2-[(4-methylsulfanylphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]tetrazole.
What is the SMILES notation for 2-[(4-methylsulfanylphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]tetrazole?
The canonical SMILES for 2-[(4-methylsulfanylphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]tetrazole is CSc1ccc(Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)cc1.
What is the InChIKey of 2-[(4-methylsulfanylphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]tetrazole?
The InChIKey is VEMICCBELRRWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4S/c1-24-14-7-5-11(6-8-14)10-23-21-15(20-22-23)12-3-2-4-13(9-12)16(17,18)19/h2-9H,10H2,1H3.
What are the key properties of 2-[(4-methylsulfanylphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]tetrazole?
2-[(4-methylsulfanylphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]tetrazole has a molecular weight of 350.37 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylsulfanylphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]tetrazole is sourced from PubChem (CID 2569229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).