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

C8H9N5O2S2 — CID 115393069

IUPAC2-[[4-methyl-5-(4-methylthiadiazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1nnsc1-c1nnc(SCC(=O)O)n1C
InChIInChI=1S/C8H9N5O2S2/c1-4-6(17-12-9-4)7-10-11-8(13(7)2)16-3-5(14)15/h3H2,1-2H3,(H,14,15)
InChIKeyPDUUJSKQESLYPO-UHFFFAOYSA-N
MW271.33 g/mol
LogP0.82
Rot. Bonds4

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

2-[[4-methyl-5-(4-methylthiadiazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 115393069) has the molecular formula C8H9N5O2S2 and a molecular weight of 271.33 g/mol. Its IUPAC name is 2-[[4-methyl-5-(4-methylthiadiazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-methyl-5-(4-methylthiadiazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID115393069
Molecular FormulaC8H9N5O2S2
Molecular Weight271.33 g/mol
Exact Mass271.02
IUPAC Name2-[[4-methyl-5-(4-methylthiadiazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1nnsc1-c1nnc(SCC(=O)O)n1C
InChIInChI=1S/C8H9N5O2S2/c1-4-6(17-12-9-4)7-10-11-8(13(7)2)16-3-5(14)15/h3H2,1-2H3,(H,14,15)
InChIKeyPDUUJSKQESLYPO-UHFFFAOYSA-N
XLogP0.82
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.33
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114033981
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 864882
2-[[5-(3-methoxythiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392950
2-[[5-(3,5-dihydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107704702
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 866142
2-[[5-(2,4-dimethylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79018474
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 78909549
2-[(4-methyl-5-pyridazin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 104670959
2-[[5-(5-bromofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392957
2-[[4-methyl-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393047
2-[[5-(2,4-dihydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 136903959
2-[[4-methyl-5-(3-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392933

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-(4-methylthiadiazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-methyl-5-(4-methylthiadiazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 115393069) is 2-[[4-methyl-5-(4-methylthiadiazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-methyl-5-(4-methylthiadiazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-methyl-5-(4-methylthiadiazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1nnsc1-c1nnc(SCC(=O)O)n1C.
What is the InChIKey of 2-[[4-methyl-5-(4-methylthiadiazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is PDUUJSKQESLYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O2S2/c1-4-6(17-12-9-4)7-10-11-8(13(7)2)16-3-5(14)15/h3H2,1-2H3,(H,14,15).
What are the key properties of 2-[[4-methyl-5-(4-methylthiadiazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-methyl-5-(4-methylthiadiazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 271.33 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(4-methylthiadiazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 115393069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).