5-N-(1,1-dioxothiolan-3-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine

C14H17N5O3S — CID 112954892

IUPAC5-N-(1,1-dioxothiolan-3-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1cccc(Nc2nncc(NC3CCS(=O)(=O)C3)n2)c1
InChIInChI=1S/C14H17N5O3S/c1-22-12-4-2-3-10(7-12)17-14-18-13(8-15-19-14)16-11-5-6-23(20,21)9-11/h2-4,7-8,11H,5-6,9H2,1H3,(H2,16,17,18,19)
InChIKeyMOICGXZYOSCXJI-UHFFFAOYSA-N
MW335.39 g/mol
LogP1.22
Rot. Bonds5

About 5-N-(1,1-dioxothiolan-3-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine

5-N-(1,1-dioxothiolan-3-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112954892) has the molecular formula C14H17N5O3S and a molecular weight of 335.39 g/mol. Its IUPAC name is 5-N-(1,1-dioxothiolan-3-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(1,1-dioxothiolan-3-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112954892
Molecular FormulaC14H17N5O3S
Molecular Weight335.39 g/mol
Exact Mass335.11
IUPAC Name5-N-(1,1-dioxothiolan-3-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1cccc(Nc2nncc(NC3CCS(=O)(=O)C3)n2)c1
InChIInChI=1S/C14H17N5O3S/c1-22-12-4-2-3-10(7-12)17-14-18-13(8-15-19-14)16-11-5-6-23(20,21)9-11/h2-4,7-8,11H,5-6,9H2,1H3,(H2,16,17,18,19)
InChIKeyMOICGXZYOSCXJI-UHFFFAOYSA-N
XLogP1.22
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-N-(1,1-dioxothiolan-3-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine with MolForge

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Related Compounds

1-[3-[[5-[(1,1-dioxothiolan-3-yl)amino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112954905
5-N-(2,5-dimethoxyphenyl)-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
CID 112955032
3-N-[4-(dimethylamino)phenyl]-5-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
CID 112954913
5-N-(1,1-dioxothiolan-3-yl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954444
5-N-(1,1-dioxothiolan-3-yl)-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112954897
5-N-(1,1-dioxothiolan-3-yl)-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112954871
5-N-(1,1-dioxothiolan-3-yl)-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112954949
3-N-(1,1-dioxothiolan-3-yl)-5-N-(4-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112955028
5-N-(3,4-dimethoxyphenyl)-3-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967269
5-N-cycloheptyl-3-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112959185
3-N-(3,4-dimethoxyphenyl)-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967203
N-(1,1-dioxothiolan-3-yl)-6-(3-methoxyanilino)-2-methylpyrimidine-4-carboxamide
CID 109372484

Frequently Asked Questions

What is the IUPAC name of 5-N-(1,1-dioxothiolan-3-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(1,1-dioxothiolan-3-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine (CID 112954892) is 5-N-(1,1-dioxothiolan-3-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(1,1-dioxothiolan-3-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(1,1-dioxothiolan-3-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine is COc1cccc(Nc2nncc(NC3CCS(=O)(=O)C3)n2)c1.
What is the InChIKey of 5-N-(1,1-dioxothiolan-3-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is MOICGXZYOSCXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3S/c1-22-12-4-2-3-10(7-12)17-14-18-13(8-15-19-14)16-11-5-6-23(20,21)9-11/h2-4,7-8,11H,5-6,9H2,1H3,(H2,16,17,18,19).
What are the key properties of 5-N-(1,1-dioxothiolan-3-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine?
5-N-(1,1-dioxothiolan-3-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 335.39 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(1,1-dioxothiolan-3-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112954892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).