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

C13H13ClIN3O2S — CID 107607153

IUPAC2-[[4-(2-chloro-4-iodophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)c1nnc(SCC(=O)O)n1-c1ccc(I)cc1Cl
InChIInChI=1S/C13H13ClIN3O2S/c1-7(2)12-16-17-13(21-6-11(19)20)18(12)10-4-3-8(15)5-9(10)14/h3-5,7H,6H2,1-2H3,(H,19,20)
InChIKeyAWGIXYLZWQYNDH-UHFFFAOYSA-N
MW437.69 g/mol
LogP3.83
Rot. Bonds5

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

2-[[4-(2-chloro-4-iodophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 107607153) has the molecular formula C13H13ClIN3O2S and a molecular weight of 437.69 g/mol. Its IUPAC name is 2-[[4-(2-chloro-4-iodophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(2-chloro-4-iodophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID107607153
Molecular FormulaC13H13ClIN3O2S
Molecular Weight437.69 g/mol
Exact Mass436.95
IUPAC Name2-[[4-(2-chloro-4-iodophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)c1nnc(SCC(=O)O)n1-c1ccc(I)cc1Cl
InChIInChI=1S/C13H13ClIN3O2S/c1-7(2)12-16-17-13(21-6-11(19)20)18(12)10-4-3-8(15)5-9(10)14/h3-5,7H,6H2,1-2H3,(H,19,20)
InChIKeyAWGIXYLZWQYNDH-UHFFFAOYSA-N
XLogP3.83
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.69
LogP ≤ 53.83
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-[[4-(2,4-dimethylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075368
2-[[4-(2-bromophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075691
2-[[5-amino-4-(2-chloro-5-iodophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114261381
2-[[4-(5-bromo-2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43555898
2-[[4-(2-chlorophenyl)-5-(1-propan-2-yloxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 50978891
2-[1-(2-chloro-4-iodophenyl)imidazol-2-yl]sulfanylacetic acid
CID 107607136
2-[1-(2,4-dichlorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64863955
2-[[4-(2-chlorophenyl)-5-[(1S)-1-pyrazol-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 95215998
2-[[4-(3-bromo-4-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104779885
2-[[4-(2-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075407
2-[[4-[(3-chlorophenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62532418
2-[[5-propan-2-yl-4-(1-propan-2-ylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62902508

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-chloro-4-iodophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(2-chloro-4-iodophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 107607153) is 2-[[4-(2-chloro-4-iodophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(2-chloro-4-iodophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(2-chloro-4-iodophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(C)c1nnc(SCC(=O)O)n1-c1ccc(I)cc1Cl.
What is the InChIKey of 2-[[4-(2-chloro-4-iodophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is AWGIXYLZWQYNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClIN3O2S/c1-7(2)12-16-17-13(21-6-11(19)20)18(12)10-4-3-8(15)5-9(10)14/h3-5,7H,6H2,1-2H3,(H,19,20).
What are the key properties of 2-[[4-(2-chloro-4-iodophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(2-chloro-4-iodophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 437.69 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-chloro-4-iodophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 107607153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).