2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4-methylpyrimidine-5-carboxylic acid

C11H11N5O3S — CID 83184183

IUPAC2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(Sc2n[nH]c(=O)n2C2CC2)ncc1C(=O)O
InChIInChI=1S/C11H11N5O3S/c1-5-7(8(17)18)4-12-9(13-5)20-11-15-14-10(19)16(11)6-2-3-6/h4,6H,2-3H2,1H3,(H,14,19)(H,17,18)
InChIKeyMWPYFJYXUMXSIR-UHFFFAOYSA-N
MW293.31 g/mol
LogP0.85
Rot. Bonds4

About 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4-methylpyrimidine-5-carboxylic acid

2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4-methylpyrimidine-5-carboxylic acid (PubChem CID 83184183) has the molecular formula C11H11N5O3S and a molecular weight of 293.31 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4-methylpyrimidine-5-carboxylic acid
PubChem CID83184183
Molecular FormulaC11H11N5O3S
Molecular Weight293.31 g/mol
Exact Mass293.06
IUPAC Name2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(Sc2n[nH]c(=O)n2C2CC2)ncc1C(=O)O
InChIInChI=1S/C11H11N5O3S/c1-5-7(8(17)18)4-12-9(13-5)20-11-15-14-10(19)16(11)6-2-3-6/h4,6H,2-3H2,1H3,(H,14,19)(H,17,18)
InChIKeyMWPYFJYXUMXSIR-UHFFFAOYSA-N
XLogP0.85
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4-methylpyrimidine-5-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboxylic acid
CID 107555225
4-cyclopropyl-3-[5-(hydroxymethyl)pyrimidin-2-yl]sulfanyl-1H-1,2,4-triazol-5-one
CID 113388745
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid
CID 62882824
5-amino-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 62884308
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-methylpyrimidine-5-carboxylic acid
CID 83184611
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboxylic acid
CID 62882110
4-methyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpyrimidine-5-carboxylic acid
CID 83183839
4-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carboxylic acid
CID 83184785
4-methyl-2-(2-methylfuran-3-yl)sulfanylpyrimidine-5-carboxylic acid
CID 107779278
4-cyclopropyl-3-(2,5-dichloropyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one
CID 79632743
3-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 80545725
3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 79076316

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4-methylpyrimidine-5-carboxylic acid (CID 83184183) is 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4-methylpyrimidine-5-carboxylic acid is Cc1nc(Sc2n[nH]c(=O)n2C2CC2)ncc1C(=O)O.
What is the InChIKey of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4-methylpyrimidine-5-carboxylic acid?
The InChIKey is MWPYFJYXUMXSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O3S/c1-5-7(8(17)18)4-12-9(13-5)20-11-15-14-10(19)16(11)6-2-3-6/h4,6H,2-3H2,1H3,(H,14,19)(H,17,18).
What are the key properties of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4-methylpyrimidine-5-carboxylic acid?
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4-methylpyrimidine-5-carboxylic acid has a molecular weight of 293.31 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 83184183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).