4-(difluoromethoxy)-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide

C18H14F2N4O3S — CID 8570363

IUPAC4-(difluoromethoxy)-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide
SMILESO=C(CSc1n[nH]c(-c2ccccc2)n1)NC(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H14F2N4O3S/c19-17(20)27-13-8-6-12(7-9-13)16(26)21-14(25)10-28-18-22-15(23-24-18)11-4-2-1-3-5-11/h1-9,17H,10H2,(H,21,25,26)(H,22,23,24)
InChIKeyKJVOFSWRNVNQNS-UHFFFAOYSA-N
MW404.40 g/mol
LogP3.12
Rot. Bonds7

About 4-(difluoromethoxy)-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide

4-(difluoromethoxy)-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide (PubChem CID 8570363) has the molecular formula C18H14F2N4O3S and a molecular weight of 404.40 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide
PubChem CID8570363
Molecular FormulaC18H14F2N4O3S
Molecular Weight404.40 g/mol
Exact Mass404.08
IUPAC Name4-(difluoromethoxy)-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide
SMILESO=C(CSc1n[nH]c(-c2ccccc2)n1)NC(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H14F2N4O3S/c19-17(20)27-13-8-6-12(7-9-13)16(26)21-14(25)10-28-18-22-15(23-24-18)11-4-2-1-3-5-11/h1-9,17H,10H2,(H,21,25,26)(H,22,23,24)
InChIKeyKJVOFSWRNVNQNS-UHFFFAOYSA-N
XLogP3.12
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N'-{2-[(5-Isopropyl-4-methyl-1,2,4-triazol-3-YL)sulfanyl]acetyl}-4-methoxybenzohydrazide
CID 1457141
N-(2,6-difluorophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7901364
2-{[5-(4-Ethoxyphenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}-1-phenylethan-1-one
CID 15991477
methyl4-{[5-(methylthio)-3-phenyl-1H-1,2,4-triazol-1-yl]carbonyl}phenylether
CID 828565
2-{[5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-phenylethyl)acetamide
CID 3379129
N-(3-acetylphenyl)-2-{[5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 3646585
1-(4-Bromophenyl)-2-{[5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}ethan-1-one
CID 7901478
2-fluoro-N'-[2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 9110092
1-(3-Bromo-4-methoxyphenyl)-2-{[5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}ethan-1-one
CID 16016600
N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17431293
N-[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide
CID 25163788
4-Methoxy-benzoic acid N'-[2-(5-isopropyl-4-propyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetyl]-hydrazide
CID 1457209

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide?
The IUPAC name of 4-(difluoromethoxy)-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide (CID 8570363) is 4-(difluoromethoxy)-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide.
What is the SMILES notation for 4-(difluoromethoxy)-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide?
The canonical SMILES for 4-(difluoromethoxy)-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide is O=C(CSc1n[nH]c(-c2ccccc2)n1)NC(=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of 4-(difluoromethoxy)-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide?
The InChIKey is KJVOFSWRNVNQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N4O3S/c19-17(20)27-13-8-6-12(7-9-13)16(26)21-14(25)10-28-18-22-15(23-24-18)11-4-2-1-3-5-11/h1-9,17H,10H2,(H,21,25,26)(H,22,23,24).
What are the key properties of 4-(difluoromethoxy)-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide?
4-(difluoromethoxy)-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide has a molecular weight of 404.40 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide is sourced from PubChem (CID 8570363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).