1-[5-(1H-1,2,4-triazol-5-ylsulfanyl)-2-pyridinyl]propan-1-one

C10H10N4OS — CID 112583937

IUPAC1-[5-(1H-1,2,4-triazol-5-ylsulfanyl)-2-pyridinyl]propan-1-one
SMILESCCC(=O)c1ccc(Sc2ncn[nH]2)cn1
InChIInChI=1S/C10H10N4OS/c1-2-9(15)8-4-3-7(5-11-8)16-10-12-6-13-14-10/h3-6H,2H2,1H3,(H,12,13,14)
InChIKeyBENNTZOCYHAIRU-UHFFFAOYSA-N
MW234.28 g/mol
LogP1.94
Rot. Bonds4

About 1-[5-(1H-1,2,4-triazol-5-ylsulfanyl)-2-pyridinyl]propan-1-one

1-[5-(1H-1,2,4-triazol-5-ylsulfanyl)-2-pyridinyl]propan-1-one (PubChem CID 112583937) has the molecular formula C10H10N4OS and a molecular weight of 234.28 g/mol. Its IUPAC name is 1-[5-(1H-1,2,4-triazol-5-ylsulfanyl)-2-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-[5-(1H-1,2,4-triazol-5-ylsulfanyl)-2-pyridinyl]propan-1-one
PubChem CID112583937
Molecular FormulaC10H10N4OS
Molecular Weight234.28 g/mol
Exact Mass234.06
IUPAC Name1-[5-(1H-1,2,4-triazol-5-ylsulfanyl)-2-pyridinyl]propan-1-one
SMILESCCC(=O)c1ccc(Sc2ncn[nH]2)cn1
InChIInChI=1S/C10H10N4OS/c1-2-9(15)8-4-3-7(5-11-8)16-10-12-6-13-14-10/h3-6H,2H2,1H3,(H,12,13,14)
InChIKeyBENNTZOCYHAIRU-UHFFFAOYSA-N
XLogP1.94
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1H-1,2,4-triazol-5-ylsulfanyl)-2-pyridinyl]propan-1-one?
The IUPAC name of 1-[5-(1H-1,2,4-triazol-5-ylsulfanyl)-2-pyridinyl]propan-1-one (CID 112583937) is 1-[5-(1H-1,2,4-triazol-5-ylsulfanyl)-2-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[5-(1H-1,2,4-triazol-5-ylsulfanyl)-2-pyridinyl]propan-1-one?
The canonical SMILES for 1-[5-(1H-1,2,4-triazol-5-ylsulfanyl)-2-pyridinyl]propan-1-one is CCC(=O)c1ccc(Sc2ncn[nH]2)cn1.
What is the InChIKey of 1-[5-(1H-1,2,4-triazol-5-ylsulfanyl)-2-pyridinyl]propan-1-one?
The InChIKey is BENNTZOCYHAIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4OS/c1-2-9(15)8-4-3-7(5-11-8)16-10-12-6-13-14-10/h3-6H,2H2,1H3,(H,12,13,14).
What are the key properties of 1-[5-(1H-1,2,4-triazol-5-ylsulfanyl)-2-pyridinyl]propan-1-one?
1-[5-(1H-1,2,4-triazol-5-ylsulfanyl)-2-pyridinyl]propan-1-one has a molecular weight of 234.28 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1H-1,2,4-triazol-5-ylsulfanyl)-2-pyridinyl]propan-1-one is sourced from PubChem (CID 112583937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).