4-amino-6-[(2,3-dimethoxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one

C12H14N4O3S — CID 98713221

IUPAC4-amino-6-[(2,3-dimethoxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCOc1cccc(Cc2n[nH]c(=S)n(N)c2=O)c1OC
InChIInChI=1S/C12H14N4O3S/c1-18-9-5-3-4-7(10(9)19-2)6-8-11(17)16(13)12(20)15-14-8/h3-5H,6,13H2,1-2H3,(H,15,20)
InChIKeyKHXMHRBLYWYIKP-UHFFFAOYSA-N
MW294.34 g/mol
LogP0.62
Rot. Bonds4

About 4-amino-6-[(2,3-dimethoxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one

4-amino-6-[(2,3-dimethoxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 98713221) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 4-amino-6-[(2,3-dimethoxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-6-[(2,3-dimethoxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID98713221
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name4-amino-6-[(2,3-dimethoxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCOc1cccc(Cc2n[nH]c(=S)n(N)c2=O)c1OC
InChIInChI=1S/C12H14N4O3S/c1-18-9-5-3-4-7(10(9)19-2)6-8-11(17)16(13)12(20)15-14-8/h3-5H,6,13H2,1-2H3,(H,15,20)
InChIKeyKHXMHRBLYWYIKP-UHFFFAOYSA-N
XLogP0.62
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
6-[(2,3-dimethoxyphenyl)methyl]-2H-1,2,4-triazine-3,5-dione
CID 82554305
3-[(2,3-dimethoxyphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 11163224
4-amino-3-(3,4-diethyl-5-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 155176332
5-[(2,3-dimethoxyphenyl)methyl]-4-phenyl-1,3-thiazol-2-amine
CID 82186056
N-[(2,3-dimethoxyphenyl)methyl]hydroxylamine
CID 11572077
O-[2-(2,3-dimethoxyphenyl)ethyl]hydroxylamine
CID 83484924
(2,3-dimethoxyphenyl)methanesulfonic acid
CID 174487670
2-amino-1-[2-[(2,3-dimethoxyphenyl)methyl]phenyl]ethanol
CID 10039695
5-[(2-ethoxy-3-methoxyphenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 83951738
4-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 9181438
7-[(2,3-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 24931988

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[(2,3-dimethoxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-6-[(2,3-dimethoxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 98713221) is 4-amino-6-[(2,3-dimethoxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-6-[(2,3-dimethoxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-6-[(2,3-dimethoxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one is COc1cccc(Cc2n[nH]c(=S)n(N)c2=O)c1OC.
What is the InChIKey of 4-amino-6-[(2,3-dimethoxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is KHXMHRBLYWYIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-18-9-5-3-4-7(10(9)19-2)6-8-11(17)16(13)12(20)15-14-8/h3-5H,6,13H2,1-2H3,(H,15,20).
What are the key properties of 4-amino-6-[(2,3-dimethoxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-amino-6-[(2,3-dimethoxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 294.34 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[(2,3-dimethoxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 98713221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).