4-(difluoromethoxy)-N-[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide

C14H14F2N4O3S — CID 8988067

IUPAC4-(difluoromethoxy)-N-[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide
SMILESCCn1cnnc1SCC(=O)NC(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C14H14F2N4O3S/c1-2-20-8-17-19-14(20)24-7-11(21)18-12(22)9-3-5-10(6-4-9)23-13(15)16/h3-6,8,13H,2,7H2,1H3,(H,18,21,22)
InChIKeyAEOCSZNEGDIIMB-UHFFFAOYSA-N
MW356.35 g/mol
LogP1.95
Rot. Bonds7

About 4-(difluoromethoxy)-N-[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide

4-(difluoromethoxy)-N-[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide (PubChem CID 8988067) has the molecular formula C14H14F2N4O3S and a molecular weight of 356.35 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide
PubChem CID8988067
Molecular FormulaC14H14F2N4O3S
Molecular Weight356.35 g/mol
Exact Mass356.08
IUPAC Name4-(difluoromethoxy)-N-[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide
SMILESCCn1cnnc1SCC(=O)NC(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C14H14F2N4O3S/c1-2-20-8-17-19-14(20)24-7-11(21)18-12(22)9-3-5-10(6-4-9)23-13(15)16/h3-6,8,13H,2,7H2,1H3,(H,18,21,22)
InChIKeyAEOCSZNEGDIIMB-UHFFFAOYSA-N
XLogP1.95
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide?
The IUPAC name of 4-(difluoromethoxy)-N-[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide (CID 8988067) is 4-(difluoromethoxy)-N-[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide.
What is the SMILES notation for 4-(difluoromethoxy)-N-[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide?
The canonical SMILES for 4-(difluoromethoxy)-N-[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide is CCn1cnnc1SCC(=O)NC(=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of 4-(difluoromethoxy)-N-[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide?
The InChIKey is AEOCSZNEGDIIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N4O3S/c1-2-20-8-17-19-14(20)24-7-11(21)18-12(22)9-3-5-10(6-4-9)23-13(15)16/h3-6,8,13H,2,7H2,1H3,(H,18,21,22).
What are the key properties of 4-(difluoromethoxy)-N-[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide?
4-(difluoromethoxy)-N-[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide has a molecular weight of 356.35 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide is sourced from PubChem (CID 8988067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).