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

C10H8ClIN4O2S — CID 114261381

IUPAC2-[[5-amino-4-(2-chloro-5-iodophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESNc1nnc(SCC(=O)O)n1-c1cc(I)ccc1Cl
InChIInChI=1S/C10H8ClIN4O2S/c11-6-2-1-5(12)3-7(6)16-9(13)14-15-10(16)19-4-8(17)18/h1-3H,4H2,(H2,13,14)(H,17,18)
InChIKeyPZXYUZHBEOQTAP-UHFFFAOYSA-N
MW410.62 g/mol
LogP2.28
Rot. Bonds4

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

2-[[5-amino-4-(2-chloro-5-iodophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 114261381) has the molecular formula C10H8ClIN4O2S and a molecular weight of 410.62 g/mol. Its IUPAC name is 2-[[5-amino-4-(2-chloro-5-iodophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-amino-4-(2-chloro-5-iodophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID114261381
Molecular FormulaC10H8ClIN4O2S
Molecular Weight410.62 g/mol
Exact Mass409.91
IUPAC Name2-[[5-amino-4-(2-chloro-5-iodophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESNc1nnc(SCC(=O)O)n1-c1cc(I)ccc1Cl
InChIInChI=1S/C10H8ClIN4O2S/c11-6-2-1-5(12)3-7(6)16-9(13)14-15-10(16)19-4-8(17)18/h1-3H,4H2,(H2,13,14)(H,17,18)
InChIKeyPZXYUZHBEOQTAP-UHFFFAOYSA-N
XLogP2.28
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.62
LogP ≤ 52.28
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-(2,5-dichloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104728419
2-[[5-amino-4-(3-iodophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573034
2-[[5-amino-4-(2-bromo-3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 103481639
2-[[4-(2-chloro-4-iodophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107607153
2-[[5-amino-4-(3-chloro-4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64571343
2-[1-(2-chloro-4-iodophenyl)imidazol-2-yl]sulfanylacetic acid
CID 107607136
2-[[5-amino-4-(2-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64572602
2-[[5-amino-4-(4-fluoro-3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64572625
2-[[5-amino-4-(4-fluoro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573511
2-[[5-amino-4-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64571351
2-[[5-amino-4-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64572837
2-[[5-amino-4-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 102807483

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-4-(2-chloro-5-iodophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-amino-4-(2-chloro-5-iodophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 114261381) is 2-[[5-amino-4-(2-chloro-5-iodophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-amino-4-(2-chloro-5-iodophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-amino-4-(2-chloro-5-iodophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Nc1nnc(SCC(=O)O)n1-c1cc(I)ccc1Cl.
What is the InChIKey of 2-[[5-amino-4-(2-chloro-5-iodophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is PZXYUZHBEOQTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClIN4O2S/c11-6-2-1-5(12)3-7(6)16-9(13)14-15-10(16)19-4-8(17)18/h1-3H,4H2,(H2,13,14)(H,17,18).
What are the key properties of 2-[[5-amino-4-(2-chloro-5-iodophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-amino-4-(2-chloro-5-iodophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 410.62 g/mol, XLogP of 2.28, 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-(2-chloro-5-iodophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 114261381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).