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

C14H13N3O3S — CID 104602207

IUPAC2-[[2-methyl-5-(5-methyl-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1ccc2oc(-c3nc(SCC(=O)O)n(C)n3)cc2c1
InChIInChI=1S/C14H13N3O3S/c1-8-3-4-10-9(5-8)6-11(20-10)13-15-14(17(2)16-13)21-7-12(18)19/h3-6H,7H2,1-2H3,(H,18,19)
InChIKeyLMPCPSFCVKQDIL-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.71
Rot. Bonds4

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

2-[[2-methyl-5-(5-methyl-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 104602207) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is 2-[[2-methyl-5-(5-methyl-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[2-methyl-5-(5-methyl-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID104602207
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name2-[[2-methyl-5-(5-methyl-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1ccc2oc(-c3nc(SCC(=O)O)n(C)n3)cc2c1
InChIInChI=1S/C14H13N3O3S/c1-8-3-4-10-9(5-8)6-11(20-10)13-15-14(17(2)16-13)21-7-12(18)19/h3-6H,7H2,1-2H3,(H,18,19)
InChIKeyLMPCPSFCVKQDIL-UHFFFAOYSA-N
XLogP2.71
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[2-methyl-5-(5-methyl-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[2-methyl-5-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104602424
2-[[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104602485
2-[[5-(2-iodophenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104602528
2-[[5-(3-fluoro-4-methylphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113431601
2-[[5-(4-bromo-2-methylphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104602543
ethyl 1-methyl-5-(5-methyl-1-benzofuran-2-yl)-1,2,4-triazole-3-carboxylate
CID 63382252
2-[[5-(2,6-difluoro-3-methylphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104602471
2-[[2-methyl-5-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113431584
2-[[5-(2-bromofuran-3-yl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106854915
2-[(2-methyl-5-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 104602479
2-[[5-(4-chloro-2-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113431633
2-[[5-(3-chloro-4-hydroxyphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 136674884

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-5-(5-methyl-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[2-methyl-5-(5-methyl-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 104602207) is 2-[[2-methyl-5-(5-methyl-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[2-methyl-5-(5-methyl-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[2-methyl-5-(5-methyl-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1ccc2oc(-c3nc(SCC(=O)O)n(C)n3)cc2c1.
What is the InChIKey of 2-[[2-methyl-5-(5-methyl-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is LMPCPSFCVKQDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-8-3-4-10-9(5-8)6-11(20-10)13-15-14(17(2)16-13)21-7-12(18)19/h3-6H,7H2,1-2H3,(H,18,19).
What are the key properties of 2-[[2-methyl-5-(5-methyl-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[2-methyl-5-(5-methyl-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 303.34 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-5-(5-methyl-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 104602207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).