1-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid

C10H11N5O2S — CID 62269597

IUPAC1-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid
SMILESCc1ccnc(SCCn2cc(C(=O)O)nn2)n1
InChIInChI=1S/C10H11N5O2S/c1-7-2-3-11-10(12-7)18-5-4-15-6-8(9(16)17)13-14-15/h2-3,6H,4-5H2,1H3,(H,16,17)
InChIKeyAPMGQLZOAWJNRR-UHFFFAOYSA-N
MW265.30 g/mol
LogP0.87
Rot. Bonds5

About 1-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid

1-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid (PubChem CID 62269597) has the molecular formula C10H11N5O2S and a molecular weight of 265.30 g/mol. Its IUPAC name is 1-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid
PubChem CID62269597
Molecular FormulaC10H11N5O2S
Molecular Weight265.30 g/mol
Exact Mass265.06
IUPAC Name1-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid
SMILESCc1ccnc(SCCn2cc(C(=O)O)nn2)n1
InChIInChI=1S/C10H11N5O2S/c1-7-2-3-11-10(12-7)18-5-4-15-6-8(9(16)17)13-14-15/h2-3,6H,4-5H2,1H3,(H,16,17)
InChIKeyAPMGQLZOAWJNRR-UHFFFAOYSA-N
XLogP0.87
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 164917911
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CID 168069730
CID 168069730
CID 172193505
CID 172193505
CID 29082350
CID 29082350
CID 56707230
CID 56707230
CID 61296031
CID 61296031
CID 61382533
CID 61382533
CID 62304615
CID 62304615
CID 62700532
CID 62700532

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid (CID 62269597) is 1-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid is Cc1ccnc(SCCn2cc(C(=O)O)nn2)n1.
What is the InChIKey of 1-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid?
The InChIKey is APMGQLZOAWJNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O2S/c1-7-2-3-11-10(12-7)18-5-4-15-6-8(9(16)17)13-14-15/h2-3,6H,4-5H2,1H3,(H,16,17).
What are the key properties of 1-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid?
1-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid has a molecular weight of 265.30 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62269597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).