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

C14H17N3O2S2 — CID 29074434

IUPAC2-[[4-(3-methylsulfanylphenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCc1nnc(SCC(=O)O)n1-c1cccc(SC)c1
InChIInChI=1S/C14H17N3O2S2/c1-3-5-12-15-16-14(21-9-13(18)19)17(12)10-6-4-7-11(8-10)20-2/h4,6-8H,3,5,9H2,1-2H3,(H,18,19)
InChIKeyKUAGUHDYFZFPHB-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.12
Rot. Bonds7

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

2-[[4-(3-methylsulfanylphenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 29074434) has the molecular formula C14H17N3O2S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 2-[[4-(3-methylsulfanylphenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(3-methylsulfanylphenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID29074434
Molecular FormulaC14H17N3O2S2
Molecular Weight323.44 g/mol
Exact Mass323.08
IUPAC Name2-[[4-(3-methylsulfanylphenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCc1nnc(SCC(=O)O)n1-c1cccc(SC)c1
InChIInChI=1S/C14H17N3O2S2/c1-3-5-12-15-16-14(21-9-13(18)19)17(12)10-6-4-7-11(8-10)20-2/h4,6-8H,3,5,9H2,1-2H3,(H,18,19)
InChIKeyKUAGUHDYFZFPHB-UHFFFAOYSA-N
XLogP3.12
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[5-(2-methylsulfanylethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391720
2-[[4-(5-methyl-3-pyridinyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107585900
2-[[4-(2-bromophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075694
2-[[4-(2-chlorophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075400
2-[[5-(2-ethoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391711
2-[[4-(4-fluoro-2-methylphenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075093
2-[[4-(2-chloro-6-methylphenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 66251407
2-[[4-(3-cyanophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075333
2-[[5-(2-methylpropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 39398041
2-[[4-(1-methylpyrazol-3-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79778206
2-[[5-[2-(2-hydroxyphenyl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 50965747
2-[[4-(5-bromo-2-chlorophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62908213

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methylsulfanylphenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(3-methylsulfanylphenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 29074434) is 2-[[4-(3-methylsulfanylphenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(3-methylsulfanylphenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(3-methylsulfanylphenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCCc1nnc(SCC(=O)O)n1-c1cccc(SC)c1.
What is the InChIKey of 2-[[4-(3-methylsulfanylphenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is KUAGUHDYFZFPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S2/c1-3-5-12-15-16-14(21-9-13(18)19)17(12)10-6-4-7-11(8-10)20-2/h4,6-8H,3,5,9H2,1-2H3,(H,18,19).
What are the key properties of 2-[[4-(3-methylsulfanylphenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(3-methylsulfanylphenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 323.44 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methylsulfanylphenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 29074434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).