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

C18H25N5O3S — CID 112954123

IUPAC3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-5-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCCN(c1nncc(NCCc2cccc(OC)c2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H25N5O3S/c1-3-23(15-8-10-27(24,25)13-15)18-21-17(12-20-22-18)19-9-7-14-5-4-6-16(11-14)26-2/h4-6,11-12,15H,3,7-10,13H2,1-2H3,(H,19,21,22)
InChIKeyQEHKRTJMHNDONV-UHFFFAOYSA-N
MW391.50 g/mol
LogP1.55
Rot. Bonds8

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

3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-5-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112954123) has the molecular formula C18H25N5O3S and a molecular weight of 391.50 g/mol. Its IUPAC name is 3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-5-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-5-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
PubChem CID112954123
Molecular FormulaC18H25N5O3S
Molecular Weight391.50 g/mol
Exact Mass391.17
IUPAC Name3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-5-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCCN(c1nncc(NCCc2cccc(OC)c2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H25N5O3S/c1-3-23(15-8-10-27(24,25)13-15)18-21-17(12-20-22-18)19-9-7-14-5-4-6-16(11-14)26-2/h4-6,11-12,15H,3,7-10,13H2,1-2H3,(H,19,21,22)
InChIKeyQEHKRTJMHNDONV-UHFFFAOYSA-N
XLogP1.55
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-N-(2,5-dimethoxyphenyl)-3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-1,2,4-triazine-3,5-diamine
CID 112956833
3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-5-N-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112956825
3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112955209
3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-5-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112945115
methyl 4-[[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112956842
3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-5-N-(2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112956789
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[2-(3-methoxyphenyl)ethylamino]acetamide
CID 109000857
5-N-butyl-3-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112939915
5-N-[2-(3-methoxyphenyl)ethyl]-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954114
3-N-(4-tert-butylphenyl)-5-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954163
3-N-ethyl-5-N-[2-(4-methoxyphenyl)ethyl]-3-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112954374
2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112918189

Frequently Asked Questions

What is the IUPAC name of 3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-5-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-5-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine (CID 112954123) is 3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-5-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-5-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-5-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine is CCN(c1nncc(NCCc2cccc(OC)c2)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-5-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is QEHKRTJMHNDONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3S/c1-3-23(15-8-10-27(24,25)13-15)18-21-17(12-20-22-18)19-9-7-14-5-4-6-16(11-14)26-2/h4-6,11-12,15H,3,7-10,13H2,1-2H3,(H,19,21,22).
What are the key properties of 3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-5-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine?
3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-5-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 391.50 g/mol, XLogP of 1.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-5-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112954123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).