1-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-2-(1,2,4-triazol-1-yl)ethanone

C13H10ClN3OS2 — CID 11522675

IUPAC1-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-2-(1,2,4-triazol-1-yl)ethanone
SMILESO=C(C(=C1SCCS1)n1cncn1)c1ccc(Cl)cc1
InChIInChI=1S/C13H10ClN3OS2/c14-10-3-1-9(2-4-10)12(18)11(13-19-5-6-20-13)17-8-15-7-16-17/h1-4,7-8H,5-6H2
InChIKeyXWHWUPMONZJWAJ-UHFFFAOYSA-N
MW323.83 g/mol
LogP3.42
Rot. Bonds3

About 1-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-2-(1,2,4-triazol-1-yl)ethanone

1-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 11522675) has the molecular formula C13H10ClN3OS2 and a molecular weight of 323.83 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-2-(1,2,4-triazol-1-yl)ethanone
PubChem CID11522675
Molecular FormulaC13H10ClN3OS2
Molecular Weight323.83 g/mol
Exact Mass323.00
IUPAC Name1-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-2-(1,2,4-triazol-1-yl)ethanone
SMILESO=C(C(=C1SCCS1)n1cncn1)c1ccc(Cl)cc1
InChIInChI=1S/C13H10ClN3OS2/c14-10-3-1-9(2-4-10)12(18)11(13-19-5-6-20-13)17-8-15-7-16-17/h1-4,7-8H,5-6H2
InChIKeyXWHWUPMONZJWAJ-UHFFFAOYSA-N
XLogP3.42
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.83
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 11611429
CID 11611429
(Z)-3-(3-bromophenyl)-1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
CID 15396688
(2Z)-1-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-1,3-thiazolidin-2-ylidene]-2-imidazol-1-ylethanone
CID 3002001
(Z)-1-(4-chlorophenyl)-3-(4-nitrophenyl)-3-(1,2,4-triazol-1-yl)prop-2-en-1-one
CID 6057158
1-(4-phenylphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
CID 3007377
1-(4-chlorophenyl)-2-(1,4-dioxan-2-yl)-2-(1,3-dithiolan-2-ylidene)ethanone
CID 162408968
1-[1-(4-chlorophenoxy)-2-(4-chlorophenyl)-2-methoxyethenyl]-1,2,4-triazole
CID 70574002
4-(4-chlorophenyl)-4-hydroxy-1-(1,2,4-triazol-1-yl)but-3-en-2-one
CID 171316137
(E)-1-(4-chlorophenyl)-3,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol
CID 70457301
cyclopropyl(1,2,4-triazol-1-yl)methanone
CID 14362058
1-(4-chlorophenyl)-4-methyl-4-phenyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
CID 70481580
4-chloro-N-[[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]methyl]benzenesulfonamide
CID 146423705

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-2-(1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-2-(1,2,4-triazol-1-yl)ethanone (CID 11522675) is 1-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-2-(1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-2-(1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-2-(1,2,4-triazol-1-yl)ethanone is O=C(C(=C1SCCS1)n1cncn1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-2-(1,2,4-triazol-1-yl)ethanone?
The InChIKey is XWHWUPMONZJWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3OS2/c14-10-3-1-9(2-4-10)12(18)11(13-19-5-6-20-13)17-8-15-7-16-17/h1-4,7-8H,5-6H2.
What are the key properties of 1-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-2-(1,2,4-triazol-1-yl)ethanone?
1-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 323.83 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 11522675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).