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

C11H15N5O2S — CID 115392753

IUPAC2-[[5-(5-methyl-1H-pyrazol-4-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCn1c(SCC(=O)O)nnc1-c1cn[nH]c1C
InChIInChI=1S/C11H15N5O2S/c1-3-4-16-10(8-5-12-13-7(8)2)14-15-11(16)19-6-9(17)18/h5H,3-4,6H2,1-2H3,(H,12,13)(H,17,18)
InChIKeyLPQFCSBFCYZXRP-UHFFFAOYSA-N
MW281.34 g/mol
LogP1.56
Rot. Bonds6

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

2-[[5-(5-methyl-1H-pyrazol-4-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 115392753) has the molecular formula C11H15N5O2S and a molecular weight of 281.34 g/mol. Its IUPAC name is 2-[[5-(5-methyl-1H-pyrazol-4-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(5-methyl-1H-pyrazol-4-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID115392753
Molecular FormulaC11H15N5O2S
Molecular Weight281.34 g/mol
Exact Mass281.09
IUPAC Name2-[[5-(5-methyl-1H-pyrazol-4-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCn1c(SCC(=O)O)nnc1-c1cn[nH]c1C
InChIInChI=1S/C11H15N5O2S/c1-3-4-16-10(8-5-12-13-7(8)2)14-15-11(16)19-6-9(17)18/h5H,3-4,6H2,1-2H3,(H,12,13)(H,17,18)
InChIKeyLPQFCSBFCYZXRP-UHFFFAOYSA-N
XLogP1.56
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[5-(2-bromophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392815
2-[[5-(3-ethyl-1-methylpyrazol-4-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 102810809
2-[[5-(3-chloro-2-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107097508
2-[[5-(2,3-difluorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392828
2-[[5-(2,5-dibromothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107963293
2-[[5-(2-chloro-5-hydroxyphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106502417
2-[[5-(4-chloro-2-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392825
2-[[5-(3,5-difluorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392773
2-[[5-(3-bromo-2-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107954393
2-[[5-(2-chloro-4-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392740
2-[[5-(5-ethylfuran-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392809
2-[[5-(3-bromo-2-pyridinyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107519590

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-methyl-1H-pyrazol-4-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(5-methyl-1H-pyrazol-4-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 115392753) is 2-[[5-(5-methyl-1H-pyrazol-4-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(5-methyl-1H-pyrazol-4-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(5-methyl-1H-pyrazol-4-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCCn1c(SCC(=O)O)nnc1-c1cn[nH]c1C.
What is the InChIKey of 2-[[5-(5-methyl-1H-pyrazol-4-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is LPQFCSBFCYZXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2S/c1-3-4-16-10(8-5-12-13-7(8)2)14-15-11(16)19-6-9(17)18/h5H,3-4,6H2,1-2H3,(H,12,13)(H,17,18).
What are the key properties of 2-[[5-(5-methyl-1H-pyrazol-4-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(5-methyl-1H-pyrazol-4-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 281.34 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-methyl-1H-pyrazol-4-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 115392753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).