2-methyl-3-methylsulfanyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide

C12H12F3N5OS — CID 90211636

IUPAC2-methyl-3-methylsulfanyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide
SMILESCSc1c(C(F)(F)F)ccc(C(=O)Nc2nnnn2C)c1C
InChIInChI=1S/C12H12F3N5OS/c1-6-7(10(21)16-11-17-18-19-20(11)2)4-5-8(9(6)22-3)12(13,14)15/h4-5H,1-3H3,(H,16,17,19,21)
InChIKeyGOOUVNRAMVNQSV-UHFFFAOYSA-N
MW331.32 g/mol
LogP2.51
Rot. Bonds3

About 2-methyl-3-methylsulfanyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide

2-methyl-3-methylsulfanyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide (PubChem CID 90211636) has the molecular formula C12H12F3N5OS and a molecular weight of 331.32 g/mol. Its IUPAC name is 2-methyl-3-methylsulfanyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-methyl-3-methylsulfanyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide
PubChem CID90211636
Molecular FormulaC12H12F3N5OS
Molecular Weight331.32 g/mol
Exact Mass331.07
IUPAC Name2-methyl-3-methylsulfanyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide
SMILESCSc1c(C(F)(F)F)ccc(C(=O)Nc2nnnn2C)c1C
InChIInChI=1S/C12H12F3N5OS/c1-6-7(10(21)16-11-17-18-19-20(11)2)4-5-8(9(6)22-3)12(13,14)15/h4-5H,1-3H3,(H,16,17,19,21)
InChIKeyGOOUVNRAMVNQSV-UHFFFAOYSA-N
XLogP2.51
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-methylsulfanyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-methyl-3-methylsulfanyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide (CID 90211636) is 2-methyl-3-methylsulfanyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-methyl-3-methylsulfanyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-methyl-3-methylsulfanyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide is CSc1c(C(F)(F)F)ccc(C(=O)Nc2nnnn2C)c1C.
What is the InChIKey of 2-methyl-3-methylsulfanyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is GOOUVNRAMVNQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N5OS/c1-6-7(10(21)16-11-17-18-19-20(11)2)4-5-8(9(6)22-3)12(13,14)15/h4-5H,1-3H3,(H,16,17,19,21).
What are the key properties of 2-methyl-3-methylsulfanyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide?
2-methyl-3-methylsulfanyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 331.32 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-methylsulfanyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 90211636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).