N-[4-(difluoromethoxy)-2-methylphenyl]-2-(2H-triazol-4-ylsulfanyl)acetamide

C12H12F2N4O2S — CID 73254483

IUPACN-[4-(difluoromethoxy)-2-methylphenyl]-2-(2H-triazol-4-ylsulfanyl)acetamide
SMILESCc1cc(OC(F)F)ccc1NC(=O)CSc1cn[nH]n1
InChIInChI=1S/C12H12F2N4O2S/c1-7-4-8(20-12(13)14)2-3-9(7)16-10(19)6-21-11-5-15-18-17-11/h2-5,12H,6H2,1H3,(H,16,19)(H,15,17,18)
InChIKeyIGFXWSBXDFJBRH-UHFFFAOYSA-N
MW314.32 g/mol
LogP2.45
Rot. Bonds6

About N-[4-(difluoromethoxy)-2-methylphenyl]-2-(2H-triazol-4-ylsulfanyl)acetamide

N-[4-(difluoromethoxy)-2-methylphenyl]-2-(2H-triazol-4-ylsulfanyl)acetamide (PubChem CID 73254483) has the molecular formula C12H12F2N4O2S and a molecular weight of 314.32 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)-2-methylphenyl]-2-(2H-triazol-4-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)-2-methylphenyl]-2-(2H-triazol-4-ylsulfanyl)acetamide
PubChem CID73254483
Molecular FormulaC12H12F2N4O2S
Molecular Weight314.32 g/mol
Exact Mass314.06
IUPAC NameN-[4-(difluoromethoxy)-2-methylphenyl]-2-(2H-triazol-4-ylsulfanyl)acetamide
SMILESCc1cc(OC(F)F)ccc1NC(=O)CSc1cn[nH]n1
InChIInChI=1S/C12H12F2N4O2S/c1-7-4-8(20-12(13)14)2-3-9(7)16-10(19)6-21-11-5-15-18-17-11/h2-5,12H,6H2,1H3,(H,16,19)(H,15,17,18)
InChIKeyIGFXWSBXDFJBRH-UHFFFAOYSA-N
XLogP2.45
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-ethoxyphenyl)-2-(2H-triazol-4-ylsulfanyl)acetamide
CID 6460388
N-(2-ethoxyphenyl)-2-({1-[2-(trifluoromethyl)phenyl]-1H-1,2,3-triazol-5-yl}sulfanyl)acetamide
CID 16649460
N-[4-methoxy-2-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide
CID 47382095
2-(1H-1,2,3-triazol-5-ylsulfanyl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 71296686
N-{4-[chloro(difluoro)methoxy]phenyl}-2-(1H-1,2,3-triazol-5-ylsulfanyl)acetamide
CID 71710605
1-[4-(difluoromethoxy)phenyl]-3-(2H-triazol-4-ylsulfanyl)piperidin-2-one
CID 121568767
(3S)-1-[4-(difluoromethoxy)phenyl]-3-(2H-triazol-4-ylsulfanyl)piperidin-2-one
CID 124591851
(3R)-1-[4-(difluoromethoxy)phenyl]-3-(2H-triazol-4-ylsulfanyl)piperidin-2-one
CID 124591852
2-(1H-1,2,3-triazol-5-ylthio)-N-(4-methoxyphenyl)acetamide
CID 6492802
2-(1H-1,2,3-triazol-5-ylthio)-N-(2-methoxyphenyl)acetamide
CID 6492804
N-(4-methoxyphenyl)[4-(1H-1,2,3-triazol-5-ylthiomethyl)phenyl]carboxamide
CID 6401122
2-(1H-1,2,3-triazol-5-ylthio)-N-(3-methoxyphenyl)acetamide
CID 6492803

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)-2-methylphenyl]-2-(2H-triazol-4-ylsulfanyl)acetamide?
The IUPAC name of N-[4-(difluoromethoxy)-2-methylphenyl]-2-(2H-triazol-4-ylsulfanyl)acetamide (CID 73254483) is N-[4-(difluoromethoxy)-2-methylphenyl]-2-(2H-triazol-4-ylsulfanyl)acetamide.
What is the SMILES notation for N-[4-(difluoromethoxy)-2-methylphenyl]-2-(2H-triazol-4-ylsulfanyl)acetamide?
The canonical SMILES for N-[4-(difluoromethoxy)-2-methylphenyl]-2-(2H-triazol-4-ylsulfanyl)acetamide is Cc1cc(OC(F)F)ccc1NC(=O)CSc1cn[nH]n1.
What is the InChIKey of N-[4-(difluoromethoxy)-2-methylphenyl]-2-(2H-triazol-4-ylsulfanyl)acetamide?
The InChIKey is IGFXWSBXDFJBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N4O2S/c1-7-4-8(20-12(13)14)2-3-9(7)16-10(19)6-21-11-5-15-18-17-11/h2-5,12H,6H2,1H3,(H,16,19)(H,15,17,18).
What are the key properties of N-[4-(difluoromethoxy)-2-methylphenyl]-2-(2H-triazol-4-ylsulfanyl)acetamide?
N-[4-(difluoromethoxy)-2-methylphenyl]-2-(2H-triazol-4-ylsulfanyl)acetamide has a molecular weight of 314.32 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)-2-methylphenyl]-2-(2H-triazol-4-ylsulfanyl)acetamide is sourced from PubChem (CID 73254483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).