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

C15H18FN5O2S — CID 112956729

IUPAC5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-3-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine
SMILESCCN(c1cnnc(Nc2ccc(F)cc2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H18FN5O2S/c1-2-21(13-7-8-24(22,23)10-13)14-9-17-20-15(19-14)18-12-5-3-11(16)4-6-12/h3-6,9,13H,2,7-8,10H2,1H3,(H,18,19,20)
InChIKeyVHMPNJXPRDTCOQ-UHFFFAOYSA-N
MW351.41 g/mol
LogP1.77
Rot. Bonds5

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

5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-3-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112956729) has the molecular formula C15H18FN5O2S and a molecular weight of 351.41 g/mol. Its IUPAC name is 5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-3-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-3-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112956729
Molecular FormulaC15H18FN5O2S
Molecular Weight351.41 g/mol
Exact Mass351.12
IUPAC Name5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-3-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine
SMILESCCN(c1cnnc(Nc2ccc(F)cc2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H18FN5O2S/c1-2-21(13-7-8-24(22,23)10-13)14-9-17-20-15(19-14)18-12-5-3-11(16)4-6-12/h3-6,9,13H,2,7-8,10H2,1H3,(H,18,19,20)
InChIKeyVHMPNJXPRDTCOQ-UHFFFAOYSA-N
XLogP1.77
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-N-(1,1-dioxothiolan-3-yl)-3-N-(4-fluorophenyl)-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112955136
3-N-cyclopentyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-1,2,4-triazine-3,5-diamine
CID 112941666
3-N-(4-chlorophenyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112955139
3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-1,2,4-triazine-3,5-diamine
CID 112956738
2-N-(3-chloro-4-fluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine
CID 112923076
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 112923047
5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944570
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-1,2,4-triazine-3,5-diamine
CID 112951448
2-N-(3-chloro-4-fluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine
CID 112897612
5-N-(1,1-dioxothiolan-3-yl)-3-N-(2-ethylphenyl)-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112955124
3-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-5-(4-fluoroanilino)-1,3,4-thiadiazole-2-thione
CID 45355123
3-[[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-5-(4-fluoroanilino)-1,3,4-thiadiazole-2-thione
CID 25490539

Frequently Asked Questions

What is the IUPAC name of 5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-3-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-3-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine (CID 112956729) is 5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-3-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-3-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-3-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine is CCN(c1cnnc(Nc2ccc(F)cc2)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of 5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-3-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is VHMPNJXPRDTCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN5O2S/c1-2-21(13-7-8-24(22,23)10-13)14-9-17-20-15(19-14)18-12-5-3-11(16)4-6-12/h3-6,9,13H,2,7-8,10H2,1H3,(H,18,19,20).
What are the key properties of 5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-3-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine?
5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-3-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 351.41 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-3-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112956729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).