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

C11H10IN3O2S — CID 104602528

IUPAC2-[[5-(2-iodophenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCn1nc(-c2ccccc2I)nc1SCC(=O)O
InChIInChI=1S/C11H10IN3O2S/c1-15-11(18-6-9(16)17)13-10(14-15)7-4-2-3-5-8(7)12/h2-5H,6H2,1H3,(H,16,17)
InChIKeyZHRNILRIURNMBW-UHFFFAOYSA-N
MW375.19 g/mol
LogP2.26
Rot. Bonds4

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

2-[[5-(2-iodophenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 104602528) has the molecular formula C11H10IN3O2S and a molecular weight of 375.19 g/mol. Its IUPAC name is 2-[[5-(2-iodophenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(2-iodophenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID104602528
Molecular FormulaC11H10IN3O2S
Molecular Weight375.19 g/mol
Exact Mass374.95
IUPAC Name2-[[5-(2-iodophenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCn1nc(-c2ccccc2I)nc1SCC(=O)O
InChIInChI=1S/C11H10IN3O2S/c1-15-11(18-6-9(16)17)13-10(14-15)7-4-2-3-5-8(7)12/h2-5H,6H2,1H3,(H,16,17)
InChIKeyZHRNILRIURNMBW-UHFFFAOYSA-N
XLogP2.26
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.19
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(2-methyl-5-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 104602479
2-[[5-(2-bromofuran-3-yl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106854915
2-[[5-(2-hydroxy-5-methoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 136674887
2-[[5-(2,5-dimethoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104602319
2-[[5-(4-bromo-2-methylphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104602543
2-[[5-(4-chloro-2-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113431633
2-[[2-methyl-5-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113431584
2-[[2-methyl-5-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104602424
2-[[5-(3-methoxythiophen-2-yl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113431581
2-[[5-(2,6-difluoro-3-methylphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104602471
2-[[2-methyl-5-(5-methyl-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104602207
2-[[5-(5-fluoro-2-pyridinyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113435955

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-iodophenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(2-iodophenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 104602528) is 2-[[5-(2-iodophenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(2-iodophenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(2-iodophenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cn1nc(-c2ccccc2I)nc1SCC(=O)O.
What is the InChIKey of 2-[[5-(2-iodophenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is ZHRNILRIURNMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10IN3O2S/c1-15-11(18-6-9(16)17)13-10(14-15)7-4-2-3-5-8(7)12/h2-5H,6H2,1H3,(H,16,17).
What are the key properties of 2-[[5-(2-iodophenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(2-iodophenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 375.19 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-iodophenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 104602528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).