(5,5-dimethyl-3-oxocyclohexen-1-yl) 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoate

C19H19F3N4O3S — CID 23502573

IUPAC(5,5-dimethyl-3-oxocyclohexen-1-yl) 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoate
SMILESCn1nnnc1SCc1cc(C(F)(F)F)ccc1C(=O)OC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C19H19F3N4O3S/c1-18(2)8-13(27)7-14(9-18)29-16(28)15-5-4-12(19(20,21)22)6-11(15)10-30-17-23-24-25-26(17)3/h4-7H,8-10H2,1-3H3
InChIKeyMTRODGQICDVEIN-UHFFFAOYSA-N
MW440.45 g/mol
LogP3.95
Rot. Bonds5

About (5,5-dimethyl-3-oxocyclohexen-1-yl) 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoate

(5,5-dimethyl-3-oxocyclohexen-1-yl) 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoate (PubChem CID 23502573) has the molecular formula C19H19F3N4O3S and a molecular weight of 440.45 g/mol. Its IUPAC name is (5,5-dimethyl-3-oxocyclohexen-1-yl) 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(5,5-dimethyl-3-oxocyclohexen-1-yl) 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoate
PubChem CID23502573
Molecular FormulaC19H19F3N4O3S
Molecular Weight440.45 g/mol
Exact Mass440.11
IUPAC Name(5,5-dimethyl-3-oxocyclohexen-1-yl) 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoate
SMILESCn1nnnc1SCc1cc(C(F)(F)F)ccc1C(=O)OC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C19H19F3N4O3S/c1-18(2)8-13(27)7-14(9-18)29-16(28)15-5-4-12(19(20,21)22)6-11(15)10-30-17-23-24-25-26(17)3/h4-7H,8-10H2,1-3H3
InChIKeyMTRODGQICDVEIN-UHFFFAOYSA-N
XLogP3.95
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (5,5-dimethyl-3-oxocyclohexen-1-yl) 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5,5-dimethyl-3-oxocyclohexen-1-yl) 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoate?
The IUPAC name of (5,5-dimethyl-3-oxocyclohexen-1-yl) 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoate (CID 23502573) is (5,5-dimethyl-3-oxocyclohexen-1-yl) 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoate.
What is the SMILES notation for (5,5-dimethyl-3-oxocyclohexen-1-yl) 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoate?
The canonical SMILES for (5,5-dimethyl-3-oxocyclohexen-1-yl) 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoate is Cn1nnnc1SCc1cc(C(F)(F)F)ccc1C(=O)OC1=CC(=O)CC(C)(C)C1.
What is the InChIKey of (5,5-dimethyl-3-oxocyclohexen-1-yl) 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoate?
The InChIKey is MTRODGQICDVEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O3S/c1-18(2)8-13(27)7-14(9-18)29-16(28)15-5-4-12(19(20,21)22)6-11(15)10-30-17-23-24-25-26(17)3/h4-7H,8-10H2,1-3H3.
What are the key properties of (5,5-dimethyl-3-oxocyclohexen-1-yl) 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoate?
(5,5-dimethyl-3-oxocyclohexen-1-yl) 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoate has a molecular weight of 440.45 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dimethyl-3-oxocyclohexen-1-yl) 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 23502573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).