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

C11H15N5O2S — CID 115392979

IUPAC2-[[5-(3-ethyl-1-methylpyrazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1cc(-c2nnc(SCC(=O)O)n2C)n(C)n1
InChIInChI=1S/C11H15N5O2S/c1-4-7-5-8(16(3)14-7)10-12-13-11(15(10)2)19-6-9(17)18/h5H,4,6H2,1-3H3,(H,17,18)
InChIKeyNTZLXVFWBZCYQE-UHFFFAOYSA-N
MW281.34 g/mol
LogP0.95
Rot. Bonds5

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

2-[[5-(3-ethyl-1-methylpyrazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 115392979) has the molecular formula C11H15N5O2S and a molecular weight of 281.34 g/mol. Its IUPAC name is 2-[[5-(3-ethyl-1-methylpyrazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(3-ethyl-1-methylpyrazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID115392979
Molecular FormulaC11H15N5O2S
Molecular Weight281.34 g/mol
Exact Mass281.09
IUPAC Name2-[[5-(3-ethyl-1-methylpyrazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1cc(-c2nnc(SCC(=O)O)n2C)n(C)n1
InChIInChI=1S/C11H15N5O2S/c1-4-7-5-8(16(3)14-7)10-12-13-11(15(10)2)19-6-9(17)18/h5H,4,6H2,1-3H3,(H,17,18)
InChIKeyNTZLXVFWBZCYQE-UHFFFAOYSA-N
XLogP0.95
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[[5-(3-ethyl-1-methylpyrazol-5-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391965
2-[[5-(1,3-diethylpyrazol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392678
2-[[5-(3,5-dihydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107704702
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 864882
2-[[5-(2,4-dimethylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79018474
2-[[5-(2,4-dihydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 136903959
2-[[4-methyl-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393047
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 866142
2-[[5-(3-iodophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79018401
2-[[5-(4-chloro-2-methylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114028037
2-[[5-(3-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 4764221
2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 53263254

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-ethyl-1-methylpyrazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(3-ethyl-1-methylpyrazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 115392979) is 2-[[5-(3-ethyl-1-methylpyrazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(3-ethyl-1-methylpyrazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(3-ethyl-1-methylpyrazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCc1cc(-c2nnc(SCC(=O)O)n2C)n(C)n1.
What is the InChIKey of 2-[[5-(3-ethyl-1-methylpyrazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is NTZLXVFWBZCYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2S/c1-4-7-5-8(16(3)14-7)10-12-13-11(15(10)2)19-6-9(17)18/h5H,4,6H2,1-3H3,(H,17,18).
What are the key properties of 2-[[5-(3-ethyl-1-methylpyrazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(3-ethyl-1-methylpyrazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 281.34 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-ethyl-1-methylpyrazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 115392979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).