N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide

C13H15F2N5O2S — CID 8594496

IUPACN-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
SMILESCn1nnnc1SCC(=O)NCCc1ccc(OC(F)F)cc1
InChIInChI=1S/C13H15F2N5O2S/c1-20-13(17-18-19-20)23-8-11(21)16-7-6-9-2-4-10(5-3-9)22-12(14)15/h2-5,12H,6-8H2,1H3,(H,16,21)
InChIKeyOTLKLFZNWQFAIL-UHFFFAOYSA-N
MW343.36 g/mol
LogP1.26
Rot. Bonds8

About N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide

N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide (PubChem CID 8594496) has the molecular formula C13H15F2N5O2S and a molecular weight of 343.36 g/mol. Its IUPAC name is N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
PubChem CID8594496
Molecular FormulaC13H15F2N5O2S
Molecular Weight343.36 g/mol
Exact Mass343.09
IUPAC NameN-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
SMILESCn1nnnc1SCC(=O)NCCc1ccc(OC(F)F)cc1
InChIInChI=1S/C13H15F2N5O2S/c1-20-13(17-18-19-20)23-8-11(21)16-7-6-9-2-4-10(5-3-9)22-12(14)15/h2-5,12H,6-8H2,1H3,(H,16,21)
InChIKeyOTLKLFZNWQFAIL-UHFFFAOYSA-N
XLogP1.26
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide (CID 8594496) is N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide is Cn1nnnc1SCC(=O)NCCc1ccc(OC(F)F)cc1.
What is the InChIKey of N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is OTLKLFZNWQFAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N5O2S/c1-20-13(17-18-19-20)23-8-11(21)16-7-6-9-2-4-10(5-3-9)22-12(14)15/h2-5,12H,6-8H2,1H3,(H,16,21).
What are the key properties of N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 343.36 g/mol, XLogP of 1.26, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 8594496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).