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

C11H15N5O2S — CID 79778206

IUPAC2-[[4-(1-methylpyrazol-3-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCc1nnc(SCC(=O)O)n1-c1ccn(C)n1
InChIInChI=1S/C11H15N5O2S/c1-3-4-8-12-13-11(19-7-10(17)18)16(8)9-5-6-15(2)14-9/h5-6H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyWNISJVCICIXHOB-UHFFFAOYSA-N
MW281.34 g/mol
LogP1.13
Rot. Bonds6

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

2-[[4-(1-methylpyrazol-3-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 79778206) has the molecular formula C11H15N5O2S and a molecular weight of 281.34 g/mol. Its IUPAC name is 2-[[4-(1-methylpyrazol-3-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(1-methylpyrazol-3-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID79778206
Molecular FormulaC11H15N5O2S
Molecular Weight281.34 g/mol
Exact Mass281.09
IUPAC Name2-[[4-(1-methylpyrazol-3-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCc1nnc(SCC(=O)O)n1-c1ccn(C)n1
InChIInChI=1S/C11H15N5O2S/c1-3-4-8-12-13-11(19-7-10(17)18)16(8)9-5-6-15(2)14-9/h5-6H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyWNISJVCICIXHOB-UHFFFAOYSA-N
XLogP1.13
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-[[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-methylsulfanylphenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074434
2-[[4-(5-methyl-3-pyridinyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107585900
2-[[4-(5-bromo-2-chlorophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62908213
2-[[4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63329977
2-[[5-(hydroxymethyl)-4-[(1-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 82874057
2-[[4-(1-phenylethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43149443
2-[[4-[(1-methylimidazol-2-yl)methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63296106
2-[[4-(2-methylbutan-2-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075321

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-methylpyrazol-3-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(1-methylpyrazol-3-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 79778206) is 2-[[4-(1-methylpyrazol-3-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(1-methylpyrazol-3-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(1-methylpyrazol-3-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCCc1nnc(SCC(=O)O)n1-c1ccn(C)n1.
What is the InChIKey of 2-[[4-(1-methylpyrazol-3-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is WNISJVCICIXHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2S/c1-3-4-8-12-13-11(19-7-10(17)18)16(8)9-5-6-15(2)14-9/h5-6H,3-4,7H2,1-2H3,(H,17,18).
What are the key properties of 2-[[4-(1-methylpyrazol-3-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(1-methylpyrazol-3-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 281.34 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-methylpyrazol-3-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 79778206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).