4-sulfanyl-3-(1H-1,2,4-triazol-5-yl)chromen-2-one

C11H7N3O2S — CID 137052195

IUPAC4-sulfanyl-3-(1H-1,2,4-triazol-5-yl)chromen-2-one
SMILESO=c1oc2ccccc2c(S)c1-c1ncn[nH]1
InChIInChI=1S/C11H7N3O2S/c15-11-8(10-12-5-13-14-10)9(17)6-3-1-2-4-7(6)16-11/h1-5,17H,(H,12,13,14)
InChIKeyHQCLMXGOXCPIGE-UHFFFAOYSA-N
MW245.26 g/mol
LogP1.87
Rot. Bonds1

About 4-sulfanyl-3-(1H-1,2,4-triazol-5-yl)chromen-2-one

4-sulfanyl-3-(1H-1,2,4-triazol-5-yl)chromen-2-one (PubChem CID 137052195) has the molecular formula C11H7N3O2S and a molecular weight of 245.26 g/mol. Its IUPAC name is 4-sulfanyl-3-(1H-1,2,4-triazol-5-yl)chromen-2-one.

Molecular Properties

Compound Name4-sulfanyl-3-(1H-1,2,4-triazol-5-yl)chromen-2-one
PubChem CID137052195
Molecular FormulaC11H7N3O2S
Molecular Weight245.26 g/mol
Exact Mass245.03
IUPAC Name4-sulfanyl-3-(1H-1,2,4-triazol-5-yl)chromen-2-one
SMILESO=c1oc2ccccc2c(S)c1-c1ncn[nH]1
InChIInChI=1S/C11H7N3O2S/c15-11-8(10-12-5-13-14-10)9(17)6-3-1-2-4-7(6)16-11/h1-5,17H,(H,12,13,14)
InChIKeyHQCLMXGOXCPIGE-UHFFFAOYSA-N
XLogP1.87
TPSA71.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-sulfanyl-3-(1H-1,2,4-triazol-5-yl)chromen-2-one?
The IUPAC name of 4-sulfanyl-3-(1H-1,2,4-triazol-5-yl)chromen-2-one (CID 137052195) is 4-sulfanyl-3-(1H-1,2,4-triazol-5-yl)chromen-2-one.
What is the SMILES notation for 4-sulfanyl-3-(1H-1,2,4-triazol-5-yl)chromen-2-one?
The canonical SMILES for 4-sulfanyl-3-(1H-1,2,4-triazol-5-yl)chromen-2-one is O=c1oc2ccccc2c(S)c1-c1ncn[nH]1.
What is the InChIKey of 4-sulfanyl-3-(1H-1,2,4-triazol-5-yl)chromen-2-one?
The InChIKey is HQCLMXGOXCPIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O2S/c15-11-8(10-12-5-13-14-10)9(17)6-3-1-2-4-7(6)16-11/h1-5,17H,(H,12,13,14).
What are the key properties of 4-sulfanyl-3-(1H-1,2,4-triazol-5-yl)chromen-2-one?
4-sulfanyl-3-(1H-1,2,4-triazol-5-yl)chromen-2-one has a molecular weight of 245.26 g/mol, XLogP of 1.87, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfanyl-3-(1H-1,2,4-triazol-5-yl)chromen-2-one is sourced from PubChem (CID 137052195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).