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

C10H9IN4O2S — CID 64573034

IUPAC2-[[5-amino-4-(3-iodophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESNc1nnc(SCC(=O)O)n1-c1cccc(I)c1
InChIInChI=1S/C10H9IN4O2S/c11-6-2-1-3-7(4-6)15-9(12)13-14-10(15)18-5-8(16)17/h1-4H,5H2,(H2,12,13)(H,16,17)
InChIKeyWJLLGMNZHSDTIO-UHFFFAOYSA-N
MW376.18 g/mol
LogP1.63
Rot. Bonds4

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

2-[[5-amino-4-(3-iodophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 64573034) has the molecular formula C10H9IN4O2S and a molecular weight of 376.18 g/mol. Its IUPAC name is 2-[[5-amino-4-(3-iodophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-amino-4-(3-iodophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID64573034
Molecular FormulaC10H9IN4O2S
Molecular Weight376.18 g/mol
Exact Mass375.95
IUPAC Name2-[[5-amino-4-(3-iodophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESNc1nnc(SCC(=O)O)n1-c1cccc(I)c1
InChIInChI=1S/C10H9IN4O2S/c11-6-2-1-3-7(4-6)15-9(12)13-14-10(15)18-5-8(16)17/h1-4H,5H2,(H2,12,13)(H,16,17)
InChIKeyWJLLGMNZHSDTIO-UHFFFAOYSA-N
XLogP1.63
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.18
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-amino-4-(4-fluoro-3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64572625
2-[[5-amino-4-(2-chloro-5-iodophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114261381
2-[[5-amino-4-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64572837
2-[[5-amino-4-(3-chloro-4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64571343
2-[[5-amino-4-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64571351
2-[[5-amino-4-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64571776
2-[[5-amino-4-(4-propylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64572832
2-[1-(3-iodophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81336856
2-[1-(3-iodophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62403288
2-[[5-amino-4-(2-bromo-3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 103481639
2-[[5-(3-iodophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79018401
2-[[5-amino-4-(2,5-dichloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104728419

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-4-(3-iodophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-amino-4-(3-iodophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 64573034) is 2-[[5-amino-4-(3-iodophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-amino-4-(3-iodophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-amino-4-(3-iodophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Nc1nnc(SCC(=O)O)n1-c1cccc(I)c1.
What is the InChIKey of 2-[[5-amino-4-(3-iodophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is WJLLGMNZHSDTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9IN4O2S/c11-6-2-1-3-7(4-6)15-9(12)13-14-10(15)18-5-8(16)17/h1-4H,5H2,(H2,12,13)(H,16,17).
What are the key properties of 2-[[5-amino-4-(3-iodophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-amino-4-(3-iodophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 376.18 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-4-(3-iodophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 64573034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).