4-(difluoromethoxy)-N-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]benzamide

C17H15F2N5O3S — CID 2520754

IUPAC4-(difluoromethoxy)-N-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]benzamide
SMILESCc1cc(C)n2nc(SCC(=O)NC(=O)c3ccc(OC(F)F)cc3)nc2n1
InChIInChI=1S/C17H15F2N5O3S/c1-9-7-10(2)24-16(20-9)22-17(23-24)28-8-13(25)21-14(26)11-3-5-12(6-4-11)27-15(18)19/h3-7,15H,8H2,1-2H3,(H,21,25,26)
InChIKeyZRIOYUWVAQDGLO-UHFFFAOYSA-N
MW407.40 g/mol
LogP2.39
Rot. Bonds6

About 4-(difluoromethoxy)-N-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]benzamide

4-(difluoromethoxy)-N-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]benzamide (PubChem CID 2520754) has the molecular formula C17H15F2N5O3S and a molecular weight of 407.40 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]benzamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]benzamide
PubChem CID2520754
Molecular FormulaC17H15F2N5O3S
Molecular Weight407.40 g/mol
Exact Mass407.09
IUPAC Name4-(difluoromethoxy)-N-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]benzamide
SMILESCc1cc(C)n2nc(SCC(=O)NC(=O)c3ccc(OC(F)F)cc3)nc2n1
InChIInChI=1S/C17H15F2N5O3S/c1-9-7-10(2)24-16(20-9)22-17(23-24)28-8-13(25)21-14(26)11-3-5-12(6-4-11)27-15(18)19/h3-7,15H,8H2,1-2H3,(H,21,25,26)
InChIKeyZRIOYUWVAQDGLO-UHFFFAOYSA-N
XLogP2.39
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]benzamide?
The IUPAC name of 4-(difluoromethoxy)-N-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]benzamide (CID 2520754) is 4-(difluoromethoxy)-N-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]benzamide.
What is the SMILES notation for 4-(difluoromethoxy)-N-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]benzamide?
The canonical SMILES for 4-(difluoromethoxy)-N-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]benzamide is Cc1cc(C)n2nc(SCC(=O)NC(=O)c3ccc(OC(F)F)cc3)nc2n1.
What is the InChIKey of 4-(difluoromethoxy)-N-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]benzamide?
The InChIKey is ZRIOYUWVAQDGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N5O3S/c1-9-7-10(2)24-16(20-9)22-17(23-24)28-8-13(25)21-14(26)11-3-5-12(6-4-11)27-15(18)19/h3-7,15H,8H2,1-2H3,(H,21,25,26).
What are the key properties of 4-(difluoromethoxy)-N-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]benzamide?
4-(difluoromethoxy)-N-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]benzamide has a molecular weight of 407.40 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]benzamide is sourced from PubChem (CID 2520754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).