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

C11H15N5O2S — CID 114040691

IUPAC2-[[4-propyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCn1c(Cn2cccn2)nnc1SCC(=O)O
InChIInChI=1S/C11H15N5O2S/c1-2-5-16-9(7-15-6-3-4-12-15)13-14-11(16)19-8-10(17)18/h3-4,6H,2,5,7-8H2,1H3,(H,17,18)
InChIKeyAOYKEEGIMYRWTI-UHFFFAOYSA-N
MW281.34 g/mol
LogP1.11
Rot. Bonds7

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

2-[[4-propyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 114040691) has the molecular formula C11H15N5O2S and a molecular weight of 281.34 g/mol. Its IUPAC name is 2-[[4-propyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-propyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID114040691
Molecular FormulaC11H15N5O2S
Molecular Weight281.34 g/mol
Exact Mass281.09
IUPAC Name2-[[4-propyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCn1c(Cn2cccn2)nnc1SCC(=O)O
InChIInChI=1S/C11H15N5O2S/c1-2-5-16-9(7-15-6-3-4-12-15)13-14-11(16)19-8-10(17)18/h3-4,6H,2,5,7-8H2,1H3,(H,17,18)
InChIKeyAOYKEEGIMYRWTI-UHFFFAOYSA-N
XLogP1.11
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(2,2-dimethylpropyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300786
2-[[5-[(2-fluorophenyl)methyl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392851
2-[[5-propan-2-yl-4-(2-pyrazol-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61460794
2-[[4-[(1-methylimidazol-2-yl)methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63296106
2-[[5-ethyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075231
2-[[5-[(1S)-1-hydroxyethyl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392786
2-[[5-propyl-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075150
2-[[4-(5-amino-5-oxopentyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106239894
2-[[5-(3-bromo-2-pyridinyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107519590
2-[[5-ethyl-4-(2-pyridin-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 60914108
2-[[4-[(1,5-dimethylpyrazol-4-yl)methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106034019
2-[[5-ethyl-4-(2-propan-2-yloxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104762955

Frequently Asked Questions

What is the IUPAC name of 2-[[4-propyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-propyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 114040691) is 2-[[4-propyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-propyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-propyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCCn1c(Cn2cccn2)nnc1SCC(=O)O.
What is the InChIKey of 2-[[4-propyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is AOYKEEGIMYRWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2S/c1-2-5-16-9(7-15-6-3-4-12-15)13-14-11(16)19-8-10(17)18/h3-4,6H,2,5,7-8H2,1H3,(H,17,18).
What are the key properties of 2-[[4-propyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-propyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 281.34 g/mol, XLogP of 1.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-propyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 114040691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).