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

C11H10Cl2N4O2S — CID 104728419

IUPAC2-[[5-amino-4-(2,5-dichloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1cc(Cl)c(-n2c(N)nnc2SCC(=O)O)cc1Cl
InChIInChI=1S/C11H10Cl2N4O2S/c1-5-2-7(13)8(3-6(5)12)17-10(14)15-16-11(17)20-4-9(18)19/h2-3H,4H2,1H3,(H2,14,15)(H,18,19)
InChIKeyIDHCJLPMLMKSFH-UHFFFAOYSA-N
MW333.20 g/mol
LogP2.64
Rot. Bonds4

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

2-[[5-amino-4-(2,5-dichloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 104728419) has the molecular formula C11H10Cl2N4O2S and a molecular weight of 333.20 g/mol. Its IUPAC name is 2-[[5-amino-4-(2,5-dichloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-amino-4-(2,5-dichloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID104728419
Molecular FormulaC11H10Cl2N4O2S
Molecular Weight333.20 g/mol
Exact Mass331.99
IUPAC Name2-[[5-amino-4-(2,5-dichloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1cc(Cl)c(-n2c(N)nnc2SCC(=O)O)cc1Cl
InChIInChI=1S/C11H10Cl2N4O2S/c1-5-2-7(13)8(3-6(5)12)17-10(14)15-16-11(17)20-4-9(18)19/h2-3H,4H2,1H3,(H2,14,15)(H,18,19)
InChIKeyIDHCJLPMLMKSFH-UHFFFAOYSA-N
XLogP2.64
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.20
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-amino-4-(2,5-dichloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[5-amino-4-(2-chloro-5-iodophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114261381
2-[[5-amino-4-(2-bromo-3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 103481639
2-[[5-amino-4-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 102807483
2-[[5-amino-4-(4-fluoro-3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64572625
2-[[5-amino-4-(3-chloro-4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64571343
2-[5-methyl-1-(2,4,5-trichlorophenyl)imidazol-2-yl]sulfanylacetic acid
CID 81337282
2-[[5-amino-4-(2-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64572602
2-[[5-amino-4-(4-fluoro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573511
2-[[5-methyl-4-(2,4,6-trichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074919
2-[[5-amino-4-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64572837
2-[[5-amino-4-(3-iodophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573034
2-[[5-amino-4-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64571776

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-4-(2,5-dichloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-amino-4-(2,5-dichloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 104728419) is 2-[[5-amino-4-(2,5-dichloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-amino-4-(2,5-dichloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-amino-4-(2,5-dichloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1cc(Cl)c(-n2c(N)nnc2SCC(=O)O)cc1Cl.
What is the InChIKey of 2-[[5-amino-4-(2,5-dichloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is IDHCJLPMLMKSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N4O2S/c1-5-2-7(13)8(3-6(5)12)17-10(14)15-16-11(17)20-4-9(18)19/h2-3H,4H2,1H3,(H2,14,15)(H,18,19).
What are the key properties of 2-[[5-amino-4-(2,5-dichloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-amino-4-(2,5-dichloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 333.20 g/mol, XLogP of 2.64, 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-(2,5-dichloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 104728419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).