(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylsulfanylpyridine-3-carboxylate

C15H12N4O3S — CID 2124522

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCn1nnc2ccccc2c1=O
InChIInChI=1S/C15H12N4O3S/c1-23-13-11(6-4-8-16-13)15(21)22-9-19-14(20)10-5-2-3-7-12(10)17-18-19/h2-8H,9H2,1H3
InChIKeyHHTOXEZKJCWLAK-UHFFFAOYSA-N
MW328.35 g/mol
LogP1.72
Rot. Bonds4

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylsulfanylpyridine-3-carboxylate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 2124522) has the molecular formula C15H12N4O3S and a molecular weight of 328.35 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
PubChem CID2124522
Molecular FormulaC15H12N4O3S
Molecular Weight328.35 g/mol
Exact Mass328.06
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCn1nnc2ccccc2c1=O
InChIInChI=1S/C15H12N4O3S/c1-23-13-11(6-4-8-16-13)15(21)22-9-19-14(20)10-5-2-3-7-12(10)17-18-19/h2-8H,9H2,1H3
InChIKeyHHTOXEZKJCWLAK-UHFFFAOYSA-N
XLogP1.72
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-3-carboxylate
CID 118175279
Methyl 6-(benzylsulfanyl)nicotinate
CID 902001
Methyl 2-[2-(pyridin-2-ylsulfanyl)acetamido]benzoate
CID 667093
ethyl 4-[(4-oxo-4H-pyrido[3,2-e][1,3]thiazin-2-yl)amino]benzoate
CID 1259240
(4-Oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)methyl 2-chloropyridine-3-carboxylate
CID 2371679
(2-Fluorophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 2417716
Ethyl 2-({2-[methyl(phenyl)amino]-2-oxoethyl}thio)nicotinate
CID 3237589
2-({2-[Methyl(phenyl)amino]-2-oxoethyl}thio)nicotinic acid
CID 3238976
Propan-2-YL 2-({[ethyl(3-methylphenyl)carbamoyl]methyl}sulfanyl)pyridine-3-carboxylate
CID 3520898
Ethyl 2-({2-[(4-methylphenyl)amino]-2-oxoethyl}thio)nicotinate
CID 3622783
Ethyl 2-{[(benzylcarbamoyl)methyl]sulfanyl}pyridine-3-carboxylate
CID 3632171
Propan-2-yl 2-({2-[methyl(phenyl)amino]-2-oxoethyl}sulfanyl)pyridine-3-carboxylate
CID 5226411

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylsulfanylpyridine-3-carboxylate (CID 2124522) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCn1nnc2ccccc2c1=O.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is HHTOXEZKJCWLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O3S/c1-23-13-11(6-4-8-16-13)15(21)22-9-19-14(20)10-5-2-3-7-12(10)17-18-19/h2-8H,9H2,1H3.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylsulfanylpyridine-3-carboxylate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 328.35 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 2124522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).