2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide

C9H10N6OS — CID 691439

IUPAC2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide
SMILESCc1nc(SCC(=O)Nc2ncccn2)n[nH]1
InChIInChI=1S/C9H10N6OS/c1-6-12-9(15-14-6)17-5-7(16)13-8-10-3-2-4-11-8/h2-4H,5H2,1H3,(H,12,14,15)(H,10,11,13,16)
InChIKeyNKQMPOPWEYQAAK-UHFFFAOYSA-N
MW250.29 g/mol
LogP0.63
Rot. Bonds4

About 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide

2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide (PubChem CID 691439) has the molecular formula C9H10N6OS and a molecular weight of 250.29 g/mol. Its IUPAC name is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide.

Molecular Properties

Compound Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide
PubChem CID691439
Molecular FormulaC9H10N6OS
Molecular Weight250.29 g/mol
Exact Mass250.06
IUPAC Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide
SMILESCc1nc(SCC(=O)Nc2ncccn2)n[nH]1
InChIInChI=1S/C9H10N6OS/c1-6-12-9(15-14-6)17-5-7(16)13-8-10-3-2-4-11-8/h2-4H,5H2,1H3,(H,12,14,15)(H,10,11,13,16)
InChIKeyNKQMPOPWEYQAAK-UHFFFAOYSA-N
XLogP0.63
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide?
The IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide (CID 691439) is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide.
What is the SMILES notation for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide?
The canonical SMILES for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide is Cc1nc(SCC(=O)Nc2ncccn2)n[nH]1.
What is the InChIKey of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide?
The InChIKey is NKQMPOPWEYQAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N6OS/c1-6-12-9(15-14-6)17-5-7(16)13-8-10-3-2-4-11-8/h2-4H,5H2,1H3,(H,12,14,15)(H,10,11,13,16).
What are the key properties of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide?
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide has a molecular weight of 250.29 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-pyrimidin-2-ylacetamide is sourced from PubChem (CID 691439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).