2-(difluoromethoxy)-N-[3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]benzamide

C12H9F5N4O2S — CID 4868046

IUPAC2-(difluoromethoxy)-N-[3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]benzamide
SMILESCSc1nnc(C(F)(F)F)n1NC(=O)c1ccccc1OC(F)F
InChIInChI=1S/C12H9F5N4O2S/c1-24-11-19-18-9(12(15,16)17)21(11)20-8(22)6-4-2-3-5-7(6)23-10(13)14/h2-5,10H,1H3,(H,20,22)
InChIKeyBPZIEFLAGQFGHP-UHFFFAOYSA-N
MW368.29 g/mol
LogP3.00
Rot. Bonds5

About 2-(difluoromethoxy)-N-[3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]benzamide

2-(difluoromethoxy)-N-[3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]benzamide (PubChem CID 4868046) has the molecular formula C12H9F5N4O2S and a molecular weight of 368.29 g/mol. Its IUPAC name is 2-(difluoromethoxy)-N-[3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]benzamide.

Molecular Properties

Compound Name2-(difluoromethoxy)-N-[3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]benzamide
PubChem CID4868046
Molecular FormulaC12H9F5N4O2S
Molecular Weight368.29 g/mol
Exact Mass368.04
IUPAC Name2-(difluoromethoxy)-N-[3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]benzamide
SMILESCSc1nnc(C(F)(F)F)n1NC(=O)c1ccccc1OC(F)F
InChIInChI=1S/C12H9F5N4O2S/c1-24-11-19-18-9(12(15,16)17)21(11)20-8(22)6-4-2-3-5-7(6)23-10(13)14/h2-5,10H,1H3,(H,20,22)
InChIKeyBPZIEFLAGQFGHP-UHFFFAOYSA-N
XLogP3.00
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.29
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-fluoro-N'-[2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 9110092
2-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]sulfonyl]benzamide
CID 156565676
N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]sulfonyl]-2-(trifluoromethoxy)benzamide
CID 156565733
[2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]phenyl] acetate
CID 59581574
methyl 3-(2-(trifluoromethoxy)benzamido)-1H-1,2,4-triazole-5-carboxylate
CID 90034071
(3,5-difluoro-2-methoxyphenyl)-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)methanone
CID 126481596
(E)-1-[2-[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]phenyl]-3-fluoroprop-2-en-1-one
CID 141759182
N-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(trifluoromethoxy)benzamide
CID 156574694
2-(difluoromethoxy)-N-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]benzamide
CID 156574834
N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]sulfinyl]-2-(trifluoromethoxy)benzamide
CID 156804910
N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-(trifluoromethoxy)benzamide
CID 174872531
1-[2-[2-[(4-Amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]phenyl]-3-fluoroprop-2-en-1-one
CID 175214111

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-N-[3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]benzamide?
The IUPAC name of 2-(difluoromethoxy)-N-[3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]benzamide (CID 4868046) is 2-(difluoromethoxy)-N-[3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]benzamide.
What is the SMILES notation for 2-(difluoromethoxy)-N-[3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]benzamide?
The canonical SMILES for 2-(difluoromethoxy)-N-[3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]benzamide is CSc1nnc(C(F)(F)F)n1NC(=O)c1ccccc1OC(F)F.
What is the InChIKey of 2-(difluoromethoxy)-N-[3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]benzamide?
The InChIKey is BPZIEFLAGQFGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F5N4O2S/c1-24-11-19-18-9(12(15,16)17)21(11)20-8(22)6-4-2-3-5-7(6)23-10(13)14/h2-5,10H,1H3,(H,20,22).
What are the key properties of 2-(difluoromethoxy)-N-[3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]benzamide?
2-(difluoromethoxy)-N-[3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]benzamide has a molecular weight of 368.29 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-N-[3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]benzamide is sourced from PubChem (CID 4868046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).