1-[[5-(5-chloro-2-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

C10H9ClN4OS — CID 126610146

IUPAC1-[[5-(5-chloro-2-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1n[nH]c(-c2ccc(Cl)cn2)n1
InChIInChI=1S/C10H9ClN4OS/c1-6(16)5-17-10-13-9(14-15-10)8-3-2-7(11)4-12-8/h2-4H,5H2,1H3,(H,13,14,15)
InChIKeyZVHBURCYIPHFAL-UHFFFAOYSA-N
MW268.73 g/mol
LogP2.20
Rot. Bonds4

About 1-[[5-(5-chloro-2-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

1-[[5-(5-chloro-2-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (PubChem CID 126610146) has the molecular formula C10H9ClN4OS and a molecular weight of 268.73 g/mol. Its IUPAC name is 1-[[5-(5-chloro-2-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[[5-(5-chloro-2-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
PubChem CID126610146
Molecular FormulaC10H9ClN4OS
Molecular Weight268.73 g/mol
Exact Mass268.02
IUPAC Name1-[[5-(5-chloro-2-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1n[nH]c(-c2ccc(Cl)cn2)n1
InChIInChI=1S/C10H9ClN4OS/c1-6(16)5-17-10-13-9(14-15-10)8-3-2-7(11)4-12-8/h2-4H,5H2,1H3,(H,13,14,15)
InChIKeyZVHBURCYIPHFAL-UHFFFAOYSA-N
XLogP2.20
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.73
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(5-chloro-2-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The IUPAC name of 1-[[5-(5-chloro-2-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (CID 126610146) is 1-[[5-(5-chloro-2-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.
What is the SMILES notation for 1-[[5-(5-chloro-2-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The canonical SMILES for 1-[[5-(5-chloro-2-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is CC(=O)CSc1n[nH]c(-c2ccc(Cl)cn2)n1.
What is the InChIKey of 1-[[5-(5-chloro-2-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The InChIKey is ZVHBURCYIPHFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4OS/c1-6(16)5-17-10-13-9(14-15-10)8-3-2-7(11)4-12-8/h2-4H,5H2,1H3,(H,13,14,15).
What are the key properties of 1-[[5-(5-chloro-2-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
1-[[5-(5-chloro-2-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one has a molecular weight of 268.73 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(5-chloro-2-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is sourced from PubChem (CID 126610146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).