ethyl 5-[(5-cyclopropyl-3-pyridinyl)amino]-3-methylsulfanyl-1,2,4-triazine-6-carboxylate

C15H17N5O2S — CID 90308818

IUPACethyl 5-[(5-cyclopropyl-3-pyridinyl)amino]-3-methylsulfanyl-1,2,4-triazine-6-carboxylate
SMILESCCOC(=O)c1nnc(SC)nc1Nc1cncc(C2CC2)c1
InChIInChI=1S/C15H17N5O2S/c1-3-22-14(21)12-13(18-15(23-2)20-19-12)17-11-6-10(7-16-8-11)9-4-5-9/h6-9H,3-5H2,1-2H3,(H,17,18,20)
InChIKeyXXYRWWCQPPQTJN-UHFFFAOYSA-N
MW331.40 g/mol
LogP2.79
Rot. Bonds6

About ethyl 5-[(5-cyclopropyl-3-pyridinyl)amino]-3-methylsulfanyl-1,2,4-triazine-6-carboxylate

ethyl 5-[(5-cyclopropyl-3-pyridinyl)amino]-3-methylsulfanyl-1,2,4-triazine-6-carboxylate (PubChem CID 90308818) has the molecular formula C15H17N5O2S and a molecular weight of 331.40 g/mol. Its IUPAC name is ethyl 5-[(5-cyclopropyl-3-pyridinyl)amino]-3-methylsulfanyl-1,2,4-triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(5-cyclopropyl-3-pyridinyl)amino]-3-methylsulfanyl-1,2,4-triazine-6-carboxylate
PubChem CID90308818
Molecular FormulaC15H17N5O2S
Molecular Weight331.40 g/mol
Exact Mass331.11
IUPAC Nameethyl 5-[(5-cyclopropyl-3-pyridinyl)amino]-3-methylsulfanyl-1,2,4-triazine-6-carboxylate
SMILESCCOC(=O)c1nnc(SC)nc1Nc1cncc(C2CC2)c1
InChIInChI=1S/C15H17N5O2S/c1-3-22-14(21)12-13(18-15(23-2)20-19-12)17-11-6-10(7-16-8-11)9-4-5-9/h6-9H,3-5H2,1-2H3,(H,17,18,20)
InChIKeyXXYRWWCQPPQTJN-UHFFFAOYSA-N
XLogP2.79
TPSA89.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[(5-cyclopropyl-3-pyridinyl)amino]-3-methylsulfanyl-1,2,4-triazine-6-carboxylate with MolForge

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Related Compounds

5-[(5-fluoro-3-pyridinyl)amino]-3-methylsulfanyl-1,2,4-triazine-6-carboxamide
CID 140627297
ethyl 5-amino-3-methylsulfanyl-1,2,4-triazine-6-carboxylate
CID 13479938
dimethyl 5-[(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
CID 9151261
ethyl 4-methyl-7-methylsulfanyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine-3-carboxylate
CID 66499436
ethyl 5-(pyridin-4-ylamino)pyridine-3-carboxylate
CID 82535099
ethyl 3-cyclopropylquinoline-6-carboxylate
CID 139487727
ethane;ethyl 4-(3-methylanilino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 144591369
ethyl 2-methylsulfanyl-4-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate
CID 139270537
ethyl 2-cyclopropyl-4-ethylpyrimidine-5-carboxylate
CID 102972801
ethyl 4-(3,5-dimethylanilino)-6-methylpyridazine-3-carboxylate
CID 126627413
ethyl 6-methyl-3-(pyridin-3-ylamino)pyrazine-2-carboxylate
CID 67151989
ethyl 2-[[5-(cyclopropylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109223741

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(5-cyclopropyl-3-pyridinyl)amino]-3-methylsulfanyl-1,2,4-triazine-6-carboxylate?
The IUPAC name of ethyl 5-[(5-cyclopropyl-3-pyridinyl)amino]-3-methylsulfanyl-1,2,4-triazine-6-carboxylate (CID 90308818) is ethyl 5-[(5-cyclopropyl-3-pyridinyl)amino]-3-methylsulfanyl-1,2,4-triazine-6-carboxylate.
What is the SMILES notation for ethyl 5-[(5-cyclopropyl-3-pyridinyl)amino]-3-methylsulfanyl-1,2,4-triazine-6-carboxylate?
The canonical SMILES for ethyl 5-[(5-cyclopropyl-3-pyridinyl)amino]-3-methylsulfanyl-1,2,4-triazine-6-carboxylate is CCOC(=O)c1nnc(SC)nc1Nc1cncc(C2CC2)c1.
What is the InChIKey of ethyl 5-[(5-cyclopropyl-3-pyridinyl)amino]-3-methylsulfanyl-1,2,4-triazine-6-carboxylate?
The InChIKey is XXYRWWCQPPQTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2S/c1-3-22-14(21)12-13(18-15(23-2)20-19-12)17-11-6-10(7-16-8-11)9-4-5-9/h6-9H,3-5H2,1-2H3,(H,17,18,20).
What are the key properties of ethyl 5-[(5-cyclopropyl-3-pyridinyl)amino]-3-methylsulfanyl-1,2,4-triazine-6-carboxylate?
ethyl 5-[(5-cyclopropyl-3-pyridinyl)amino]-3-methylsulfanyl-1,2,4-triazine-6-carboxylate has a molecular weight of 331.40 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(5-cyclopropyl-3-pyridinyl)amino]-3-methylsulfanyl-1,2,4-triazine-6-carboxylate is sourced from PubChem (CID 90308818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).