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

C13H16N4O2S — CID 107585900

IUPAC2-[[4-(5-methyl-3-pyridinyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCc1nnc(SCC(=O)O)n1-c1cncc(C)c1
InChIInChI=1S/C13H16N4O2S/c1-3-4-11-15-16-13(20-8-12(18)19)17(11)10-5-9(2)6-14-7-10/h5-7H,3-4,8H2,1-2H3,(H,18,19)
InChIKeyGMOCEVHAQCMOHJ-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.10
Rot. Bonds6

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

2-[[4-(5-methyl-3-pyridinyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 107585900) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-[[4-(5-methyl-3-pyridinyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(5-methyl-3-pyridinyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID107585900
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name2-[[4-(5-methyl-3-pyridinyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCc1nnc(SCC(=O)O)n1-c1cncc(C)c1
InChIInChI=1S/C13H16N4O2S/c1-3-4-11-15-16-13(20-8-12(18)19)17(11)10-5-9(2)6-14-7-10/h5-7H,3-4,8H2,1-2H3,(H,18,19)
InChIKeyGMOCEVHAQCMOHJ-UHFFFAOYSA-N
XLogP2.10
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(5-methyl-3-pyridinyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-(3-methylsulfanylphenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074434
2-[[5-ethyl-4-(3-fluoro-5-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79049359
2-[[4-(4-fluoro-2-methylphenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075093
2-[[4-(1-methylpyrazol-3-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79778206
2-[[4-(2-chlorophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075400
2-[[4-(2-bromophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075694
2-[[4-(2-chloro-6-methylphenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 66251407
2-[[4-(5-bromo-2-chlorophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62908213
2-[[4-methyl-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393047
2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 856461
2-[[5-(2-phenylethyl)-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 50971434
2-[[5-(2-methylsulfanylethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391720

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(5-methyl-3-pyridinyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(5-methyl-3-pyridinyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 107585900) is 2-[[4-(5-methyl-3-pyridinyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(5-methyl-3-pyridinyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(5-methyl-3-pyridinyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCCc1nnc(SCC(=O)O)n1-c1cncc(C)c1.
What is the InChIKey of 2-[[4-(5-methyl-3-pyridinyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is GMOCEVHAQCMOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-3-4-11-15-16-13(20-8-12(18)19)17(11)10-5-9(2)6-14-7-10/h5-7H,3-4,8H2,1-2H3,(H,18,19).
What are the key properties of 2-[[4-(5-methyl-3-pyridinyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(5-methyl-3-pyridinyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 292.36 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(5-methyl-3-pyridinyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 107585900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).