N-(3-methylsulfanylphenyl)-2-[4-(trifluoromethoxy)phenyl]tetrazole-5-carboxamide

C16H12F3N5O2S — CID 71791666

IUPACN-(3-methylsulfanylphenyl)-2-[4-(trifluoromethoxy)phenyl]tetrazole-5-carboxamide
SMILESCSc1cccc(NC(=O)c2nnn(-c3ccc(OC(F)(F)F)cc3)n2)c1
InChIInChI=1S/C16H12F3N5O2S/c1-27-13-4-2-3-10(9-13)20-15(25)14-21-23-24(22-14)11-5-7-12(8-6-11)26-16(17,18)19/h2-9H,1H3,(H,20,25)
InChIKeyGDMOPQRAPQULOY-UHFFFAOYSA-N
MW395.37 g/mol
LogP3.54
Rot. Bonds5

About N-(3-methylsulfanylphenyl)-2-[4-(trifluoromethoxy)phenyl]tetrazole-5-carboxamide

N-(3-methylsulfanylphenyl)-2-[4-(trifluoromethoxy)phenyl]tetrazole-5-carboxamide (PubChem CID 71791666) has the molecular formula C16H12F3N5O2S and a molecular weight of 395.37 g/mol. Its IUPAC name is N-(3-methylsulfanylphenyl)-2-[4-(trifluoromethoxy)phenyl]tetrazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-methylsulfanylphenyl)-2-[4-(trifluoromethoxy)phenyl]tetrazole-5-carboxamide
PubChem CID71791666
Molecular FormulaC16H12F3N5O2S
Molecular Weight395.37 g/mol
Exact Mass395.07
IUPAC NameN-(3-methylsulfanylphenyl)-2-[4-(trifluoromethoxy)phenyl]tetrazole-5-carboxamide
SMILESCSc1cccc(NC(=O)c2nnn(-c3ccc(OC(F)(F)F)cc3)n2)c1
InChIInChI=1S/C16H12F3N5O2S/c1-27-13-4-2-3-10(9-13)20-15(25)14-21-23-24(22-14)11-5-7-12(8-6-11)26-16(17,18)19/h2-9H,1H3,(H,20,25)
InChIKeyGDMOPQRAPQULOY-UHFFFAOYSA-N
XLogP3.54
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylphenyl)-2-[4-(trifluoromethoxy)phenyl]tetrazole-5-carboxamide?
The IUPAC name of N-(3-methylsulfanylphenyl)-2-[4-(trifluoromethoxy)phenyl]tetrazole-5-carboxamide (CID 71791666) is N-(3-methylsulfanylphenyl)-2-[4-(trifluoromethoxy)phenyl]tetrazole-5-carboxamide.
What is the SMILES notation for N-(3-methylsulfanylphenyl)-2-[4-(trifluoromethoxy)phenyl]tetrazole-5-carboxamide?
The canonical SMILES for N-(3-methylsulfanylphenyl)-2-[4-(trifluoromethoxy)phenyl]tetrazole-5-carboxamide is CSc1cccc(NC(=O)c2nnn(-c3ccc(OC(F)(F)F)cc3)n2)c1.
What is the InChIKey of N-(3-methylsulfanylphenyl)-2-[4-(trifluoromethoxy)phenyl]tetrazole-5-carboxamide?
The InChIKey is GDMOPQRAPQULOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N5O2S/c1-27-13-4-2-3-10(9-13)20-15(25)14-21-23-24(22-14)11-5-7-12(8-6-11)26-16(17,18)19/h2-9H,1H3,(H,20,25).
What are the key properties of N-(3-methylsulfanylphenyl)-2-[4-(trifluoromethoxy)phenyl]tetrazole-5-carboxamide?
N-(3-methylsulfanylphenyl)-2-[4-(trifluoromethoxy)phenyl]tetrazole-5-carboxamide has a molecular weight of 395.37 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylphenyl)-2-[4-(trifluoromethoxy)phenyl]tetrazole-5-carboxamide is sourced from PubChem (CID 71791666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).