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

C12H10ClF4N5O2S — CID 164578575

IUPAC2-chloro-3-methylsulfanyl-N-(1-methyltetrazol-5-yl)-4-(1,1,2,2-tetrafluoroethoxy)benzamide
SMILESCSc1c(OC(F)(F)C(F)F)ccc(C(=O)Nc2nnnn2C)c1Cl
InChIInChI=1S/C12H10ClF4N5O2S/c1-22-11(19-20-21-22)18-9(23)5-3-4-6(8(25-2)7(5)13)24-12(16,17)10(14)15/h3-4,10H,1-2H3,(H,18,19,21,23)
InChIKeyKMFBSLIKUFXWSN-UHFFFAOYSA-N
MW399.76 g/mol
LogP3.07
Rot. Bonds6

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

2-chloro-3-methylsulfanyl-N-(1-methyltetrazol-5-yl)-4-(1,1,2,2-tetrafluoroethoxy)benzamide (PubChem CID 164578575) has the molecular formula C12H10ClF4N5O2S and a molecular weight of 399.76 g/mol. Its IUPAC name is 2-chloro-3-methylsulfanyl-N-(1-methyltetrazol-5-yl)-4-(1,1,2,2-tetrafluoroethoxy)benzamide.

Molecular Properties

Compound Name2-chloro-3-methylsulfanyl-N-(1-methyltetrazol-5-yl)-4-(1,1,2,2-tetrafluoroethoxy)benzamide
PubChem CID164578575
Molecular FormulaC12H10ClF4N5O2S
Molecular Weight399.76 g/mol
Exact Mass399.02
IUPAC Name2-chloro-3-methylsulfanyl-N-(1-methyltetrazol-5-yl)-4-(1,1,2,2-tetrafluoroethoxy)benzamide
SMILESCSc1c(OC(F)(F)C(F)F)ccc(C(=O)Nc2nnnn2C)c1Cl
InChIInChI=1S/C12H10ClF4N5O2S/c1-22-11(19-20-21-22)18-9(23)5-3-4-6(8(25-2)7(5)13)24-12(16,17)10(14)15/h3-4,10H,1-2H3,(H,18,19,21,23)
InChIKeyKMFBSLIKUFXWSN-UHFFFAOYSA-N
XLogP3.07
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.76
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2-chloro-3-methylsulfanyl-N-(1-methyltetrazol-5-yl)-4-(1,1,2,2-tetrafluoroethoxy)benzamide 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-chloro-3-methylsulfanyl-N-(1-methyltetrazol-5-yl)-4-(1,1,2,2-tetrafluoroethoxy)benzamide?
The IUPAC name of 2-chloro-3-methylsulfanyl-N-(1-methyltetrazol-5-yl)-4-(1,1,2,2-tetrafluoroethoxy)benzamide (CID 164578575) is 2-chloro-3-methylsulfanyl-N-(1-methyltetrazol-5-yl)-4-(1,1,2,2-tetrafluoroethoxy)benzamide.
What is the SMILES notation for 2-chloro-3-methylsulfanyl-N-(1-methyltetrazol-5-yl)-4-(1,1,2,2-tetrafluoroethoxy)benzamide?
The canonical SMILES for 2-chloro-3-methylsulfanyl-N-(1-methyltetrazol-5-yl)-4-(1,1,2,2-tetrafluoroethoxy)benzamide is CSc1c(OC(F)(F)C(F)F)ccc(C(=O)Nc2nnnn2C)c1Cl.
What is the InChIKey of 2-chloro-3-methylsulfanyl-N-(1-methyltetrazol-5-yl)-4-(1,1,2,2-tetrafluoroethoxy)benzamide?
The InChIKey is KMFBSLIKUFXWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF4N5O2S/c1-22-11(19-20-21-22)18-9(23)5-3-4-6(8(25-2)7(5)13)24-12(16,17)10(14)15/h3-4,10H,1-2H3,(H,18,19,21,23).
What are the key properties of 2-chloro-3-methylsulfanyl-N-(1-methyltetrazol-5-yl)-4-(1,1,2,2-tetrafluoroethoxy)benzamide?
2-chloro-3-methylsulfanyl-N-(1-methyltetrazol-5-yl)-4-(1,1,2,2-tetrafluoroethoxy)benzamide has a molecular weight of 399.76 g/mol, XLogP of 3.07, 6 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-(1,1,2,2-tetrafluoroethoxy)benzamide is sourced from PubChem (CID 164578575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).