2-chloro-3-methylsulfanyl-N-(1-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethoxy)benzamide

C12H11ClF3N5O2S — CID 164578577

IUPAC2-chloro-3-methylsulfanyl-N-(1-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethoxy)benzamide
SMILESCSc1c(OCC(F)(F)F)ccc(C(=O)Nc2nnnn2C)c1Cl
InChIInChI=1S/C12H11ClF3N5O2S/c1-21-11(18-19-20-21)17-10(22)6-3-4-7(9(24-2)8(6)13)23-5-12(14,15)16/h3-4H,5H2,1-2H3,(H,17,18,20,22)
InChIKeyITRPYOJOAYYIMP-UHFFFAOYSA-N
MW381.77 g/mol
LogP2.78
Rot. Bonds5

About 2-chloro-3-methylsulfanyl-N-(1-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethoxy)benzamide

2-chloro-3-methylsulfanyl-N-(1-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethoxy)benzamide (PubChem CID 164578577) has the molecular formula C12H11ClF3N5O2S and a molecular weight of 381.77 g/mol. Its IUPAC name is 2-chloro-3-methylsulfanyl-N-(1-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethoxy)benzamide.

Molecular Properties

Compound Name2-chloro-3-methylsulfanyl-N-(1-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethoxy)benzamide
PubChem CID164578577
Molecular FormulaC12H11ClF3N5O2S
Molecular Weight381.77 g/mol
Exact Mass381.03
IUPAC Name2-chloro-3-methylsulfanyl-N-(1-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethoxy)benzamide
SMILESCSc1c(OCC(F)(F)F)ccc(C(=O)Nc2nnnn2C)c1Cl
InChIInChI=1S/C12H11ClF3N5O2S/c1-21-11(18-19-20-21)17-10(22)6-3-4-7(9(24-2)8(6)13)23-5-12(14,15)16/h3-4H,5H2,1-2H3,(H,17,18,20,22)
InChIKeyITRPYOJOAYYIMP-UHFFFAOYSA-N
XLogP2.78
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.77
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methylsulfanyl-N-(1-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethoxy)benzamide?
The IUPAC name of 2-chloro-3-methylsulfanyl-N-(1-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethoxy)benzamide (CID 164578577) is 2-chloro-3-methylsulfanyl-N-(1-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethoxy)benzamide.
What is the SMILES notation for 2-chloro-3-methylsulfanyl-N-(1-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethoxy)benzamide?
The canonical SMILES for 2-chloro-3-methylsulfanyl-N-(1-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethoxy)benzamide is CSc1c(OCC(F)(F)F)ccc(C(=O)Nc2nnnn2C)c1Cl.
What is the InChIKey of 2-chloro-3-methylsulfanyl-N-(1-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethoxy)benzamide?
The InChIKey is ITRPYOJOAYYIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3N5O2S/c1-21-11(18-19-20-21)17-10(22)6-3-4-7(9(24-2)8(6)13)23-5-12(14,15)16/h3-4H,5H2,1-2H3,(H,17,18,20,22).
What are the key properties of 2-chloro-3-methylsulfanyl-N-(1-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethoxy)benzamide?
2-chloro-3-methylsulfanyl-N-(1-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethoxy)benzamide has a molecular weight of 381.77 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methylsulfanyl-N-(1-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethoxy)benzamide is sourced from PubChem (CID 164578577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).