2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide

C19H17F3N6O3S — CID 12006237

IUPAC2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
SMILESCOc1ccc(-n2nnnc2SC(C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C19H17F3N6O3S/c1-10(32-19-25-26-27-28(19)11-3-5-12(31-2)6-4-11)18(30)23-9-15(29)24-14-8-7-13(20)16(21)17(14)22/h3-8,10H,9H2,1-2H3,(H,23,30)(H,24,29)
InChIKeyMVCKWZVJBPOICH-UHFFFAOYSA-N
MW466.45 g/mol
LogP2.32
Rot. Bonds8

About 2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide

2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide (PubChem CID 12006237) has the molecular formula C19H17F3N6O3S and a molecular weight of 466.45 g/mol. Its IUPAC name is 2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide.

Molecular Properties

Compound Name2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
PubChem CID12006237
Molecular FormulaC19H17F3N6O3S
Molecular Weight466.45 g/mol
Exact Mass466.10
IUPAC Name2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
SMILESCOc1ccc(-n2nnnc2SC(C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C19H17F3N6O3S/c1-10(32-19-25-26-27-28(19)11-3-5-12(31-2)6-4-11)18(30)23-9-15(29)24-14-8-7-13(20)16(21)17(14)22/h3-8,10H,9H2,1-2H3,(H,23,30)(H,24,29)
InChIKeyMVCKWZVJBPOICH-UHFFFAOYSA-N
XLogP2.32
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.45
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
The IUPAC name of 2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide (CID 12006237) is 2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide.
What is the SMILES notation for 2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
The canonical SMILES for 2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide is COc1ccc(-n2nnnc2SC(C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cc1.
What is the InChIKey of 2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
The InChIKey is MVCKWZVJBPOICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N6O3S/c1-10(32-19-25-26-27-28(19)11-3-5-12(31-2)6-4-11)18(30)23-9-15(29)24-14-8-7-13(20)16(21)17(14)22/h3-8,10H,9H2,1-2H3,(H,23,30)(H,24,29).
What are the key properties of 2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide has a molecular weight of 466.45 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide is sourced from PubChem (CID 12006237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).