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

C17H14F2N4O3S — CID 156574834

IUPAC2-(difluoromethoxy)-N-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]benzamide
SMILESCOc1ccccc1-c1nc(SNC(=O)c2ccccc2OC(F)F)n[nH]1
InChIInChI=1S/C17H14F2N4O3S/c1-25-12-8-4-2-6-10(12)14-20-17(22-21-14)27-23-15(24)11-7-3-5-9-13(11)26-16(18)19/h2-9,16H,1H3,(H,23,24)(H,20,21,22)
InChIKeyWKPNTTBJGMERDB-UHFFFAOYSA-N
MW392.39 g/mol
LogP3.52
Rot. Bonds7

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

2-(difluoromethoxy)-N-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]benzamide (PubChem CID 156574834) has the molecular formula C17H14F2N4O3S and a molecular weight of 392.39 g/mol. Its IUPAC name is 2-(difluoromethoxy)-N-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]benzamide.

Molecular Properties

Compound Name2-(difluoromethoxy)-N-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]benzamide
PubChem CID156574834
Molecular FormulaC17H14F2N4O3S
Molecular Weight392.39 g/mol
Exact Mass392.08
IUPAC Name2-(difluoromethoxy)-N-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]benzamide
SMILESCOc1ccccc1-c1nc(SNC(=O)c2ccccc2OC(F)F)n[nH]1
InChIInChI=1S/C17H14F2N4O3S/c1-25-12-8-4-2-6-10(12)14-20-17(22-21-14)27-23-15(24)11-7-3-5-9-13(11)26-16(18)19/h2-9,16H,1H3,(H,23,24)(H,20,21,22)
InChIKeyWKPNTTBJGMERDB-UHFFFAOYSA-N
XLogP3.52
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-N-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]benzamide?
The IUPAC name of 2-(difluoromethoxy)-N-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]benzamide (CID 156574834) is 2-(difluoromethoxy)-N-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]benzamide.
What is the SMILES notation for 2-(difluoromethoxy)-N-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]benzamide?
The canonical SMILES for 2-(difluoromethoxy)-N-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]benzamide is COc1ccccc1-c1nc(SNC(=O)c2ccccc2OC(F)F)n[nH]1.
What is the InChIKey of 2-(difluoromethoxy)-N-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]benzamide?
The InChIKey is WKPNTTBJGMERDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N4O3S/c1-25-12-8-4-2-6-10(12)14-20-17(22-21-14)27-23-15(24)11-7-3-5-9-13(11)26-16(18)19/h2-9,16H,1H3,(H,23,24)(H,20,21,22).
What are the key properties of 2-(difluoromethoxy)-N-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]benzamide?
2-(difluoromethoxy)-N-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]benzamide has a molecular weight of 392.39 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-N-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]benzamide is sourced from PubChem (CID 156574834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).