3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,2,3-benzotriazin-4-one

C14H8ClF3N4OS — CID 2418811

IUPAC3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1CSc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H8ClF3N4OS/c15-10-5-8(14(16,17)18)6-19-12(10)24-7-22-13(23)9-3-1-2-4-11(9)20-21-22/h1-6H,7H2
InChIKeyZPZVYWVSFLEKPN-UHFFFAOYSA-N
MW372.76 g/mol
LogP3.61
Rot. Bonds3

About 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,2,3-benzotriazin-4-one

3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,2,3-benzotriazin-4-one (PubChem CID 2418811) has the molecular formula C14H8ClF3N4OS and a molecular weight of 372.76 g/mol. Its IUPAC name is 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
PubChem CID2418811
Molecular FormulaC14H8ClF3N4OS
Molecular Weight372.76 g/mol
Exact Mass372.01
IUPAC Name3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1CSc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H8ClF3N4OS/c15-10-5-8(14(16,17)18)6-19-12(10)24-7-22-13(23)9-3-1-2-4-11(9)20-21-22/h1-6H,7H2
InChIKeyZPZVYWVSFLEKPN-UHFFFAOYSA-N
XLogP3.61
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.76
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,2,3-benzotriazin-4-one (CID 2418811) is 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,2,3-benzotriazin-4-one is O=c1c2ccccc2nnn1CSc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The InChIKey is ZPZVYWVSFLEKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF3N4OS/c15-10-5-8(14(16,17)18)6-19-12(10)24-7-22-13(23)9-3-1-2-4-11(9)20-21-22/h1-6H,7H2.
What are the key properties of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 372.76 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 2418811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).