2-[[4-[2-(difluoromethoxy)phenyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C12H11F2N3O3S — CID 43329091

IUPAC2-[[4-[2-(difluoromethoxy)phenyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1nnc(SCC(=O)O)n1-c1ccccc1OC(F)F
InChIInChI=1S/C12H11F2N3O3S/c1-7-15-16-12(21-6-10(18)19)17(7)8-4-2-3-5-9(8)20-11(13)14/h2-5,11H,6H2,1H3,(H,18,19)
InChIKeyCLZCYFMNGLBLRB-UHFFFAOYSA-N
MW315.30 g/mol
LogP2.35
Rot. Bonds6

About 2-[[4-[2-(difluoromethoxy)phenyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-[2-(difluoromethoxy)phenyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 43329091) has the molecular formula C12H11F2N3O3S and a molecular weight of 315.30 g/mol. Its IUPAC name is 2-[[4-[2-(difluoromethoxy)phenyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[2-(difluoromethoxy)phenyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID43329091
Molecular FormulaC12H11F2N3O3S
Molecular Weight315.30 g/mol
Exact Mass315.05
IUPAC Name2-[[4-[2-(difluoromethoxy)phenyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1nnc(SCC(=O)O)n1-c1ccccc1OC(F)F
InChIInChI=1S/C12H11F2N3O3S/c1-7-15-16-12(21-6-10(18)19)17(7)8-4-2-3-5-9(8)20-11(13)14/h2-5,11H,6H2,1H3,(H,18,19)
InChIKeyCLZCYFMNGLBLRB-UHFFFAOYSA-N
XLogP2.35
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(2-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075407
2-[[5-methyl-4-(4-methylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 58491085
2-[[4-(4-fluoro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075098
2-[[5-amino-4-(2-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64572602
2-[[4-(2-methoxy-5-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074601
3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 60558736
2-[(5-methyl-4-quinolin-5-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 29074546
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide
CID 2603803
2-[[4-(4-carbamoylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074490
(2S)-2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,2-diphenylethanone
CID 51967982
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[2-(difluoromethoxy)phenyl]methyl]acetamide
CID 30462257
2-[[5-methyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43149445

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(difluoromethoxy)phenyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[2-(difluoromethoxy)phenyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 43329091) is 2-[[4-[2-(difluoromethoxy)phenyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[2-(difluoromethoxy)phenyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[2-(difluoromethoxy)phenyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1nnc(SCC(=O)O)n1-c1ccccc1OC(F)F.
What is the InChIKey of 2-[[4-[2-(difluoromethoxy)phenyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is CLZCYFMNGLBLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O3S/c1-7-15-16-12(21-6-10(18)19)17(7)8-4-2-3-5-9(8)20-11(13)14/h2-5,11H,6H2,1H3,(H,18,19).
What are the key properties of 2-[[4-[2-(difluoromethoxy)phenyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-[2-(difluoromethoxy)phenyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 315.30 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(difluoromethoxy)phenyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 43329091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).