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

C12H15N5O2S — CID 43543912

IUPAC2-[[5-cyclopropyl-4-(1-ethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCn1cc(-n2c(SCC(=O)O)nnc2C2CC2)cn1
InChIInChI=1S/C12H15N5O2S/c1-2-16-6-9(5-13-16)17-11(8-3-4-8)14-15-12(17)20-7-10(18)19/h5-6,8H,2-4,7H2,1H3,(H,18,19)
InChIKeyVULAVGGJGUQXSP-UHFFFAOYSA-N
MW293.35 g/mol
LogP1.54
Rot. Bonds6

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

2-[[5-cyclopropyl-4-(1-ethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 43543912) has the molecular formula C12H15N5O2S and a molecular weight of 293.35 g/mol. Its IUPAC name is 2-[[5-cyclopropyl-4-(1-ethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-cyclopropyl-4-(1-ethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID43543912
Molecular FormulaC12H15N5O2S
Molecular Weight293.35 g/mol
Exact Mass293.09
IUPAC Name2-[[5-cyclopropyl-4-(1-ethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCn1cc(-n2c(SCC(=O)O)nnc2C2CC2)cn1
InChIInChI=1S/C12H15N5O2S/c1-2-16-6-9(5-13-16)17-11(8-3-4-8)14-15-12(17)20-7-10(18)19/h5-6,8H,2-4,7H2,1H3,(H,18,19)
InChIKeyVULAVGGJGUQXSP-UHFFFAOYSA-N
XLogP1.54
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-cyclopropyl-4-(1-propan-2-ylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
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CID 29075190
2-[(5-cyclobutyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
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2-[[5-[(3R)-1-methylpiperidin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
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2-[[4-(4-bromo-3-fluorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 65436380
2-[[4-(3-bromo-4-fluorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104779884
2-[(5-cyclopropyl-4-octyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
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CID 65038835
2-[[5-cyclopropyl-4-(4-ethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61470083
1-(azepan-1-yl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2637094
2-(1-ethylpyrazol-4-yl)sulfanylacetic acid
CID 129450918
2-[[5-cyclopropyl-4-(3,4-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyclopropyl-4-(1-ethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-cyclopropyl-4-(1-ethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 43543912) is 2-[[5-cyclopropyl-4-(1-ethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-cyclopropyl-4-(1-ethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-cyclopropyl-4-(1-ethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCn1cc(-n2c(SCC(=O)O)nnc2C2CC2)cn1.
What is the InChIKey of 2-[[5-cyclopropyl-4-(1-ethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is VULAVGGJGUQXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2S/c1-2-16-6-9(5-13-16)17-11(8-3-4-8)14-15-12(17)20-7-10(18)19/h5-6,8H,2-4,7H2,1H3,(H,18,19).
What are the key properties of 2-[[5-cyclopropyl-4-(1-ethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-cyclopropyl-4-(1-ethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 293.35 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyclopropyl-4-(1-ethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 43543912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).