[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-methyl-oxo-prop-2-ynylidene-λ6-sulfane

C12H10ClN3OS — CID 123397900

IUPAC[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-methyl-oxo-prop-2-ynylidene-λ6-sulfane
SMILESC#CC=S(C)(=O)c1nc(-c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C12H10ClN3OS/c1-3-8-18(2,17)12-14-11(15-16-12)9-4-6-10(13)7-5-9/h1,4-8H,2H3,(H,14,15,16)
InChIKeyIJRYBQPJORAWBR-UHFFFAOYSA-N
MW279.75 g/mol
LogP1.83
Rot. Bonds2

About [3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-methyl-oxo-prop-2-ynylidene-λ6-sulfane

[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-methyl-oxo-prop-2-ynylidene-λ6-sulfane (PubChem CID 123397900) has the molecular formula C12H10ClN3OS and a molecular weight of 279.75 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-methyl-oxo-prop-2-ynylidene-λ6-sulfane.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-methyl-oxo-prop-2-ynylidene-λ6-sulfane
PubChem CID123397900
Molecular FormulaC12H10ClN3OS
Molecular Weight279.75 g/mol
Exact Mass279.02
IUPAC Name[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-methyl-oxo-prop-2-ynylidene-λ6-sulfane
SMILESC#CC=S(C)(=O)c1nc(-c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C12H10ClN3OS/c1-3-8-18(2,17)12-14-11(15-16-12)9-4-6-10(13)7-5-9/h1,4-8H,2H3,(H,14,15,16)
InChIKeyIJRYBQPJORAWBR-UHFFFAOYSA-N
XLogP1.83
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.75
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-methyl-oxo-prop-2-ynylidene-λ6-sulfane?
The IUPAC name of [3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-methyl-oxo-prop-2-ynylidene-λ6-sulfane (CID 123397900) is [3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-methyl-oxo-prop-2-ynylidene-λ6-sulfane.
What is the SMILES notation for [3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-methyl-oxo-prop-2-ynylidene-λ6-sulfane?
The canonical SMILES for [3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-methyl-oxo-prop-2-ynylidene-λ6-sulfane is C#CC=S(C)(=O)c1nc(-c2ccc(Cl)cc2)n[nH]1.
What is the InChIKey of [3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-methyl-oxo-prop-2-ynylidene-λ6-sulfane?
The InChIKey is IJRYBQPJORAWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3OS/c1-3-8-18(2,17)12-14-11(15-16-12)9-4-6-10(13)7-5-9/h1,4-8H,2H3,(H,14,15,16).
What are the key properties of [3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-methyl-oxo-prop-2-ynylidene-λ6-sulfane?
[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-methyl-oxo-prop-2-ynylidene-λ6-sulfane has a molecular weight of 279.75 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-methyl-oxo-prop-2-ynylidene-λ6-sulfane is sourced from PubChem (CID 123397900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).