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

C17H15F3N4O3S — CID 23502571

IUPAC(3-oxocyclohexen-1-yl) 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoate
SMILESCn1nnnc1SCc1cc(C(F)(F)F)ccc1C(=O)OC1=CC(=O)CCC1
InChIInChI=1S/C17H15F3N4O3S/c1-24-16(21-22-23-24)28-9-10-7-11(17(18,19)20)5-6-14(10)15(26)27-13-4-2-3-12(25)8-13/h5-8H,2-4,9H2,1H3
InChIKeyWMWGOPNBSZTWTG-UHFFFAOYSA-N
MW412.39 g/mol
LogP3.31
Rot. Bonds5

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

(3-oxocyclohexen-1-yl) 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoate (PubChem CID 23502571) has the molecular formula C17H15F3N4O3S and a molecular weight of 412.39 g/mol. Its IUPAC name is (3-oxocyclohexen-1-yl) 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(3-oxocyclohexen-1-yl) 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoate
PubChem CID23502571
Molecular FormulaC17H15F3N4O3S
Molecular Weight412.39 g/mol
Exact Mass412.08
IUPAC Name(3-oxocyclohexen-1-yl) 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoate
SMILESCn1nnnc1SCc1cc(C(F)(F)F)ccc1C(=O)OC1=CC(=O)CCC1
InChIInChI=1S/C17H15F3N4O3S/c1-24-16(21-22-23-24)28-9-10-7-11(17(18,19)20)5-6-14(10)15(26)27-13-4-2-3-12(25)8-13/h5-8H,2-4,9H2,1H3
InChIKeyWMWGOPNBSZTWTG-UHFFFAOYSA-N
XLogP3.31
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3-oxocyclohexen-1-yl) 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoate?
The IUPAC name of (3-oxocyclohexen-1-yl) 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoate (CID 23502571) is (3-oxocyclohexen-1-yl) 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoate.
What is the SMILES notation for (3-oxocyclohexen-1-yl) 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoate?
The canonical SMILES for (3-oxocyclohexen-1-yl) 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoate is Cn1nnnc1SCc1cc(C(F)(F)F)ccc1C(=O)OC1=CC(=O)CCC1.
What is the InChIKey of (3-oxocyclohexen-1-yl) 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoate?
The InChIKey is WMWGOPNBSZTWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O3S/c1-24-16(21-22-23-24)28-9-10-7-11(17(18,19)20)5-6-14(10)15(26)27-13-4-2-3-12(25)8-13/h5-8H,2-4,9H2,1H3.
What are the key properties of (3-oxocyclohexen-1-yl) 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoate?
(3-oxocyclohexen-1-yl) 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoate has a molecular weight of 412.39 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxocyclohexen-1-yl) 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 23502571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).