cis-(4S,5R)-5-thiophen-2-yl-4-(1,2,4-triazol-1-yl)cyclohexane-1,3-dione

C12H11N3O2S — CID 1482794

IUPACcis-(4S,5R)-5-thiophen-2-yl-4-(1,2,4-triazol-1-yl)cyclohexane-1,3-dione
SMILESO=C1CC(=O)[C@@H](n2cncn2)[C@H](c2cccs2)C1
InChIInChI=1S/C12H11N3O2S/c16-8-4-9(11-2-1-3-18-11)12(10(17)5-8)15-7-13-6-14-15/h1-3,6-7,9,12H,4-5H2/t9-,12-/m0/s1
InChIKeyYGCVEGMBOJDGIE-CABZTGNLSA-N
MW261.31 g/mol
LogP1.60
Rot. Bonds2

About cis-(4S,5R)-5-thiophen-2-yl-4-(1,2,4-triazol-1-yl)cyclohexane-1,3-dione

cis-(4S,5R)-5-thiophen-2-yl-4-(1,2,4-triazol-1-yl)cyclohexane-1,3-dione (PubChem CID 1482794) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is cis-(4S,5R)-5-thiophen-2-yl-4-(1,2,4-triazol-1-yl)cyclohexane-1,3-dione.

Molecular Properties

Compound Namecis-(4S,5R)-5-thiophen-2-yl-4-(1,2,4-triazol-1-yl)cyclohexane-1,3-dione
PubChem CID1482794
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Namecis-(4S,5R)-5-thiophen-2-yl-4-(1,2,4-triazol-1-yl)cyclohexane-1,3-dione
SMILESO=C1CC(=O)[C@@H](n2cncn2)[C@H](c2cccs2)C1
InChIInChI=1S/C12H11N3O2S/c16-8-4-9(11-2-1-3-18-11)12(10(17)5-8)15-7-13-6-14-15/h1-3,6-7,9,12H,4-5H2/t9-,12-/m0/s1
InChIKeyYGCVEGMBOJDGIE-CABZTGNLSA-N
XLogP1.60
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(4S,5R)-5-thiophen-2-yl-4-(1,2,4-triazol-1-yl)cyclohexane-1,3-dione?
The IUPAC name of cis-(4S,5R)-5-thiophen-2-yl-4-(1,2,4-triazol-1-yl)cyclohexane-1,3-dione (CID 1482794) is cis-(4S,5R)-5-thiophen-2-yl-4-(1,2,4-triazol-1-yl)cyclohexane-1,3-dione.
What is the SMILES notation for cis-(4S,5R)-5-thiophen-2-yl-4-(1,2,4-triazol-1-yl)cyclohexane-1,3-dione?
The canonical SMILES for cis-(4S,5R)-5-thiophen-2-yl-4-(1,2,4-triazol-1-yl)cyclohexane-1,3-dione is O=C1CC(=O)[C@@H](n2cncn2)[C@H](c2cccs2)C1.
What is the InChIKey of cis-(4S,5R)-5-thiophen-2-yl-4-(1,2,4-triazol-1-yl)cyclohexane-1,3-dione?
The InChIKey is YGCVEGMBOJDGIE-CABZTGNLSA-N. The full InChI is InChI=1S/C12H11N3O2S/c16-8-4-9(11-2-1-3-18-11)12(10(17)5-8)15-7-13-6-14-15/h1-3,6-7,9,12H,4-5H2/t9-,12-/m0/s1.
What are the key properties of cis-(4S,5R)-5-thiophen-2-yl-4-(1,2,4-triazol-1-yl)cyclohexane-1,3-dione?
cis-(4S,5R)-5-thiophen-2-yl-4-(1,2,4-triazol-1-yl)cyclohexane-1,3-dione has a molecular weight of 261.31 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(4S,5R)-5-thiophen-2-yl-4-(1,2,4-triazol-1-yl)cyclohexane-1,3-dione is sourced from PubChem (CID 1482794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).