2-(1-methyltetrazol-5-yl)sulfanyl-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide

C12H11F3N6OS — CID 71455772

IUPAC2-(1-methyltetrazol-5-yl)sulfanyl-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
SMILESCn1nnnc1SCC(=O)N/N=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H11F3N6OS/c1-21-11(18-19-20-21)23-7-10(22)17-16-6-8-2-4-9(5-3-8)12(13,14)15/h2-6H,7H2,1H3,(H,17,22)/b16-6+
InChIKeyOBGXPQRTRXSBSJ-OMCISZLKSA-N
MW344.32 g/mol
LogP1.47
Rot. Bonds5

About 2-(1-methyltetrazol-5-yl)sulfanyl-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide

2-(1-methyltetrazol-5-yl)sulfanyl-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide (PubChem CID 71455772) has the molecular formula C12H11F3N6OS and a molecular weight of 344.32 g/mol. Its IUPAC name is 2-(1-methyltetrazol-5-yl)sulfanyl-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1-methyltetrazol-5-yl)sulfanyl-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
PubChem CID71455772
Molecular FormulaC12H11F3N6OS
Molecular Weight344.32 g/mol
Exact Mass344.07
IUPAC Name2-(1-methyltetrazol-5-yl)sulfanyl-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
SMILESCn1nnnc1SCC(=O)N/N=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H11F3N6OS/c1-21-11(18-19-20-21)23-7-10(22)17-16-6-8-2-4-9(5-3-8)12(13,14)15/h2-6H,7H2,1H3,(H,17,22)/b16-6+
InChIKeyOBGXPQRTRXSBSJ-OMCISZLKSA-N
XLogP1.47
TPSA85.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6882589
N'-(4-fluorobenzylidene)-2-(1H-1,2,4-triazol-5-ylthio)acetohydrazide
CID 6895221
N-[(E)-(3-fluorophenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 71450406
2-(1-methyltetrazol-5-yl)sulfanyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 71452232
N-[(E)-(2-fluorophenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 71452234
N-[(E)-(3-chlorophenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 71454041
N-[(E)-(2-methylphenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 71454043
N-[(E)-benzylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 71454045
N-[(E)-(4-bromophenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 71455771
N-[(E)-(4-methylphenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 71457560
N-[(E)-(2-bromophenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 71459449
N-[(E)-(4-chlorophenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 71459452

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyltetrazol-5-yl)sulfanyl-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(1-methyltetrazol-5-yl)sulfanyl-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide (CID 71455772) is 2-(1-methyltetrazol-5-yl)sulfanyl-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(1-methyltetrazol-5-yl)sulfanyl-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(1-methyltetrazol-5-yl)sulfanyl-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide is Cn1nnnc1SCC(=O)N/N=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-(1-methyltetrazol-5-yl)sulfanyl-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide?
The InChIKey is OBGXPQRTRXSBSJ-OMCISZLKSA-N. The full InChI is InChI=1S/C12H11F3N6OS/c1-21-11(18-19-20-21)23-7-10(22)17-16-6-8-2-4-9(5-3-8)12(13,14)15/h2-6H,7H2,1H3,(H,17,22)/b16-6+.
What are the key properties of 2-(1-methyltetrazol-5-yl)sulfanyl-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide?
2-(1-methyltetrazol-5-yl)sulfanyl-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide has a molecular weight of 344.32 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyltetrazol-5-yl)sulfanyl-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 71455772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).