N-[2-[2-(4-methylsulfanylphenyl)tetrazol-5-yl]phenyl]-4-(trifluoromethyl)benzamide

C22H16F3N5OS — CID 134130603

IUPACN-[2-[2-(4-methylsulfanylphenyl)tetrazol-5-yl]phenyl]-4-(trifluoromethyl)benzamide
SMILESCSc1ccc(-n2nnc(-c3ccccc3NC(=O)c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C22H16F3N5OS/c1-32-17-12-10-16(11-13-17)30-28-20(27-29-30)18-4-2-3-5-19(18)26-21(31)14-6-8-15(9-7-14)22(23,24)25/h2-13H,1H3,(H,26,31)
InChIKeyHBBZVPMGOOGHLY-UHFFFAOYSA-N
MW455.47 g/mol
LogP5.32
Rot. Bonds5

About N-[2-[2-(4-methylsulfanylphenyl)tetrazol-5-yl]phenyl]-4-(trifluoromethyl)benzamide

N-[2-[2-(4-methylsulfanylphenyl)tetrazol-5-yl]phenyl]-4-(trifluoromethyl)benzamide (PubChem CID 134130603) has the molecular formula C22H16F3N5OS and a molecular weight of 455.47 g/mol. Its IUPAC name is N-[2-[2-(4-methylsulfanylphenyl)tetrazol-5-yl]phenyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[2-(4-methylsulfanylphenyl)tetrazol-5-yl]phenyl]-4-(trifluoromethyl)benzamide
PubChem CID134130603
Molecular FormulaC22H16F3N5OS
Molecular Weight455.47 g/mol
Exact Mass455.10
IUPAC NameN-[2-[2-(4-methylsulfanylphenyl)tetrazol-5-yl]phenyl]-4-(trifluoromethyl)benzamide
SMILESCSc1ccc(-n2nnc(-c3ccccc3NC(=O)c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C22H16F3N5OS/c1-32-17-12-10-16(11-13-17)30-28-20(27-29-30)18-4-2-3-5-19(18)26-21(31)14-6-8-15(9-7-14)22(23,24)25/h2-13H,1H3,(H,26,31)
InChIKeyHBBZVPMGOOGHLY-UHFFFAOYSA-N
XLogP5.32
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.47
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-methylsulfanylphenyl)tetrazol-5-yl]phenyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[2-(4-methylsulfanylphenyl)tetrazol-5-yl]phenyl]-4-(trifluoromethyl)benzamide (CID 134130603) is N-[2-[2-(4-methylsulfanylphenyl)tetrazol-5-yl]phenyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[2-(4-methylsulfanylphenyl)tetrazol-5-yl]phenyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[2-(4-methylsulfanylphenyl)tetrazol-5-yl]phenyl]-4-(trifluoromethyl)benzamide is CSc1ccc(-n2nnc(-c3ccccc3NC(=O)c3ccc(C(F)(F)F)cc3)n2)cc1.
What is the InChIKey of N-[2-[2-(4-methylsulfanylphenyl)tetrazol-5-yl]phenyl]-4-(trifluoromethyl)benzamide?
The InChIKey is HBBZVPMGOOGHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5OS/c1-32-17-12-10-16(11-13-17)30-28-20(27-29-30)18-4-2-3-5-19(18)26-21(31)14-6-8-15(9-7-14)22(23,24)25/h2-13H,1H3,(H,26,31).
What are the key properties of N-[2-[2-(4-methylsulfanylphenyl)tetrazol-5-yl]phenyl]-4-(trifluoromethyl)benzamide?
N-[2-[2-(4-methylsulfanylphenyl)tetrazol-5-yl]phenyl]-4-(trifluoromethyl)benzamide has a molecular weight of 455.47 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-methylsulfanylphenyl)tetrazol-5-yl]phenyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 134130603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).