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

C15H18ClN5O2S — CID 112954983

IUPAC5-N-[2-(3-chlorophenyl)ethyl]-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
SMILESO=S1(=O)CCC(Nc2nncc(NCCc3cccc(Cl)c3)n2)C1
InChIInChI=1S/C15H18ClN5O2S/c16-12-3-1-2-11(8-12)4-6-17-14-9-18-21-15(20-14)19-13-5-7-24(22,23)10-13/h1-3,8-9,13H,4-7,10H2,(H2,17,19,20,21)
InChIKeyANWXLINAKRJCFD-UHFFFAOYSA-N
MW367.86 g/mol
LogP1.78
Rot. Bonds6

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

5-N-[2-(3-chlorophenyl)ethyl]-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine (PubChem CID 112954983) has the molecular formula C15H18ClN5O2S and a molecular weight of 367.86 g/mol. Its IUPAC name is 5-N-[2-(3-chlorophenyl)ethyl]-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-[2-(3-chlorophenyl)ethyl]-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
PubChem CID112954983
Molecular FormulaC15H18ClN5O2S
Molecular Weight367.86 g/mol
Exact Mass367.09
IUPAC Name5-N-[2-(3-chlorophenyl)ethyl]-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
SMILESO=S1(=O)CCC(Nc2nncc(NCCc3cccc(Cl)c3)n2)C1
InChIInChI=1S/C15H18ClN5O2S/c16-12-3-1-2-11(8-12)4-6-17-14-9-18-21-15(20-14)19-13-5-7-24(22,23)10-13/h1-3,8-9,13H,4-7,10H2,(H2,17,19,20,21)
InChIKeyANWXLINAKRJCFD-UHFFFAOYSA-N
XLogP1.78
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.86
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-N-[2-(3-chlorophenyl)ethyl]-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine with MolForge

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Related Compounds

5-N-[2-(3-chlorophenyl)ethyl]-3-N-cyclopentyl-1,2,4-triazine-3,5-diamine
CID 112941693
3-N-[2-(3-chlorophenyl)ethyl]-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952828
3-N-[2-(3-chlorophenyl)ethyl]-5-N-[2-(4-chlorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112956119
3-N-[2-(3-chlorophenyl)ethyl]-5-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938377
5-N-(1,1-dioxothiolan-3-yl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954444
3-N-(1,1-dioxothiolan-3-yl)-5-N-(furan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112947193
3-N-[2-(3-chlorophenyl)ethyl]-5-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953667
5-N-[2-(3-chlorophenyl)ethyl]-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954466
1-[2-(3-chlorophenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)urea
CID 110706175
2-N-[2-(4-chlorophenyl)ethyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
CID 112895827
5-N-[2-(3-chlorophenyl)ethyl]-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112961112
methyl 3-[[5-[2-(3-chlorophenyl)ethylamino]-1,2,4-triazin-3-yl]amino]benzoate
CID 112961089

Frequently Asked Questions

What is the IUPAC name of 5-N-[2-(3-chlorophenyl)ethyl]-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-[2-(3-chlorophenyl)ethyl]-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine (CID 112954983) is 5-N-[2-(3-chlorophenyl)ethyl]-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-[2-(3-chlorophenyl)ethyl]-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-[2-(3-chlorophenyl)ethyl]-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine is O=S1(=O)CCC(Nc2nncc(NCCc3cccc(Cl)c3)n2)C1.
What is the InChIKey of 5-N-[2-(3-chlorophenyl)ethyl]-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine?
The InChIKey is ANWXLINAKRJCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN5O2S/c16-12-3-1-2-11(8-12)4-6-17-14-9-18-21-15(20-14)19-13-5-7-24(22,23)10-13/h1-3,8-9,13H,4-7,10H2,(H2,17,19,20,21).
What are the key properties of 5-N-[2-(3-chlorophenyl)ethyl]-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine?
5-N-[2-(3-chlorophenyl)ethyl]-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine has a molecular weight of 367.86 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[2-(3-chlorophenyl)ethyl]-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112954983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).