6-[(2,3-dimethoxyphenyl)methyl]-8-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one

C14H15N5O3S — CID 82554977

IUPAC6-[(2,3-dimethoxyphenyl)methyl]-8-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
SMILESCOc1cccc(Cc2nn3c(=S)[nH]nc3n(C)c2=O)c1OC
InChIInChI=1S/C14H15N5O3S/c1-18-12(20)9(17-19-13(18)15-16-14(19)23)7-8-5-4-6-10(21-2)11(8)22-3/h4-6H,7H2,1-3H3,(H,16,23)
InChIKeyDKZFWUUUQVQPJC-UHFFFAOYSA-N
MW333.37 g/mol
LogP1.09
Rot. Bonds4

About 6-[(2,3-dimethoxyphenyl)methyl]-8-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one

6-[(2,3-dimethoxyphenyl)methyl]-8-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one (PubChem CID 82554977) has the molecular formula C14H15N5O3S and a molecular weight of 333.37 g/mol. Its IUPAC name is 6-[(2,3-dimethoxyphenyl)methyl]-8-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one.

Molecular Properties

Compound Name6-[(2,3-dimethoxyphenyl)methyl]-8-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
PubChem CID82554977
Molecular FormulaC14H15N5O3S
Molecular Weight333.37 g/mol
Exact Mass333.09
IUPAC Name6-[(2,3-dimethoxyphenyl)methyl]-8-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
SMILESCOc1cccc(Cc2nn3c(=S)[nH]nc3n(C)c2=O)c1OC
InChIInChI=1S/C14H15N5O3S/c1-18-12(20)9(17-19-13(18)15-16-14(19)23)7-8-5-4-6-10(21-2)11(8)22-3/h4-6H,7H2,1-3H3,(H,16,23)
InChIKeyDKZFWUUUQVQPJC-UHFFFAOYSA-N
XLogP1.09
TPSA86.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-amino-6-[(2,3-dimethoxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 98713221
6-[(2-amino-4-methylphenyl)methyl]-8-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
CID 82554988
3-[(2,3-dimethoxyphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 11163224
6-[(2,3-dimethoxyphenyl)methyl]-2H-1,2,4-triazine-3,5-dione
CID 82554305
5-[(2-ethoxy-3-methoxyphenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 83951738
3-(2-fluoro-6-methoxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 115389344
3-[(2-methoxyphenyl)methyl-methylamino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 61418172
6-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 17427057
N-[(2,3-dimethoxyphenyl)methyl]-N-methylbutan-1-amine
CID 2845586
3-[(2-methoxyphenyl)methyl-methylamino]-4-propyl-1H-1,2,4-triazole-5-thione
CID 61418124
N-[(2,3-dimethoxyphenyl)methyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 55583480
4-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 8002393

Frequently Asked Questions

What is the IUPAC name of 6-[(2,3-dimethoxyphenyl)methyl]-8-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The IUPAC name of 6-[(2,3-dimethoxyphenyl)methyl]-8-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one (CID 82554977) is 6-[(2,3-dimethoxyphenyl)methyl]-8-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one.
What is the SMILES notation for 6-[(2,3-dimethoxyphenyl)methyl]-8-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The canonical SMILES for 6-[(2,3-dimethoxyphenyl)methyl]-8-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one is COc1cccc(Cc2nn3c(=S)[nH]nc3n(C)c2=O)c1OC.
What is the InChIKey of 6-[(2,3-dimethoxyphenyl)methyl]-8-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The InChIKey is DKZFWUUUQVQPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O3S/c1-18-12(20)9(17-19-13(18)15-16-14(19)23)7-8-5-4-6-10(21-2)11(8)22-3/h4-6H,7H2,1-3H3,(H,16,23).
What are the key properties of 6-[(2,3-dimethoxyphenyl)methyl]-8-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
6-[(2,3-dimethoxyphenyl)methyl]-8-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one has a molecular weight of 333.37 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,3-dimethoxyphenyl)methyl]-8-methyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one is sourced from PubChem (CID 82554977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).