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

C12H9N5O2S2 — CID 115391725

IUPAC2-[[4-phenyl-5-(thiadiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(-c2csnn2)n1-c1ccccc1
InChIInChI=1S/C12H9N5O2S2/c18-10(19)7-20-12-15-14-11(9-6-21-16-13-9)17(12)8-4-2-1-3-5-8/h1-6H,7H2,(H,18,19)
InChIKeyLMMXOQVBQUUFAA-UHFFFAOYSA-N
MW319.37 g/mol
LogP1.96
Rot. Bonds5

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

2-[[4-phenyl-5-(thiadiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 115391725) has the molecular formula C12H9N5O2S2 and a molecular weight of 319.37 g/mol. Its IUPAC name is 2-[[4-phenyl-5-(thiadiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-phenyl-5-(thiadiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID115391725
Molecular FormulaC12H9N5O2S2
Molecular Weight319.37 g/mol
Exact Mass319.02
IUPAC Name2-[[4-phenyl-5-(thiadiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(-c2csnn2)n1-c1ccccc1
InChIInChI=1S/C12H9N5O2S2/c18-10(19)7-20-12-15-14-11(9-6-21-16-13-9)17(12)8-4-2-1-3-5-8/h1-6H,7H2,(H,18,19)
InChIKeyLMMXOQVBQUUFAA-UHFFFAOYSA-N
XLogP1.96
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-phenyl-5-(1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391708
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 726831
2-[[5-(3-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 91031956
2-[(5-phenyl-4-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 66349975
2-[[4-(2-methoxyethyl)-5-(thiadiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300610
2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1106133
2-[[5-(2-methylpropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 39398041
2-[[5-(cyclohexylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 91484468
2-[[5-[(2,6-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 4713754
2-[[5-(2-methylsulfanylethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391720
2-[[5-[2-(2-hydroxyphenyl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 50965747
2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1217495

Frequently Asked Questions

What is the IUPAC name of 2-[[4-phenyl-5-(thiadiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-phenyl-5-(thiadiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 115391725) is 2-[[4-phenyl-5-(thiadiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-phenyl-5-(thiadiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-phenyl-5-(thiadiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(-c2csnn2)n1-c1ccccc1.
What is the InChIKey of 2-[[4-phenyl-5-(thiadiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is LMMXOQVBQUUFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O2S2/c18-10(19)7-20-12-15-14-11(9-6-21-16-13-9)17(12)8-4-2-1-3-5-8/h1-6H,7H2,(H,18,19).
What are the key properties of 2-[[4-phenyl-5-(thiadiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-phenyl-5-(thiadiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 319.37 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-phenyl-5-(thiadiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 115391725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).