ethyl 5-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]triazolo[1,5-a]quinazoline-3-carboxylate

C20H16N8O2S — CID 2816435

IUPACethyl 5-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]triazolo[1,5-a]quinazoline-3-carboxylate
SMILESCCOC(=O)c1nnn2c1nc(Sc1nnc(-c3ccncc3)n1C)c1ccccc12
InChIInChI=1S/C20H16N8O2S/c1-3-30-19(29)15-17-22-18(13-6-4-5-7-14(13)28(17)26-23-15)31-20-25-24-16(27(20)2)12-8-10-21-11-9-12/h4-11H,3H2,1-2H3
InChIKeyCHXMMGWPOXHYNA-UHFFFAOYSA-N
MW432.47 g/mol
LogP2.80
Rot. Bonds5

About ethyl 5-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]triazolo[1,5-a]quinazoline-3-carboxylate

ethyl 5-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]triazolo[1,5-a]quinazoline-3-carboxylate (PubChem CID 2816435) has the molecular formula C20H16N8O2S and a molecular weight of 432.47 g/mol. Its IUPAC name is ethyl 5-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]triazolo[1,5-a]quinazoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]triazolo[1,5-a]quinazoline-3-carboxylate
PubChem CID2816435
Molecular FormulaC20H16N8O2S
Molecular Weight432.47 g/mol
Exact Mass432.11
IUPAC Nameethyl 5-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]triazolo[1,5-a]quinazoline-3-carboxylate
SMILESCCOC(=O)c1nnn2c1nc(Sc1nnc(-c3ccncc3)n1C)c1ccccc12
InChIInChI=1S/C20H16N8O2S/c1-3-30-19(29)15-17-22-18(13-6-4-5-7-14(13)28(17)26-23-15)31-20-25-24-16(27(20)2)12-8-10-21-11-9-12/h4-11H,3H2,1-2H3
InChIKeyCHXMMGWPOXHYNA-UHFFFAOYSA-N
XLogP2.80
TPSA112.98 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.47
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]triazolo[1,5-a]quinazoline-3-carboxylate?
The IUPAC name of ethyl 5-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]triazolo[1,5-a]quinazoline-3-carboxylate (CID 2816435) is ethyl 5-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]triazolo[1,5-a]quinazoline-3-carboxylate.
What is the SMILES notation for ethyl 5-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]triazolo[1,5-a]quinazoline-3-carboxylate?
The canonical SMILES for ethyl 5-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]triazolo[1,5-a]quinazoline-3-carboxylate is CCOC(=O)c1nnn2c1nc(Sc1nnc(-c3ccncc3)n1C)c1ccccc12.
What is the InChIKey of ethyl 5-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]triazolo[1,5-a]quinazoline-3-carboxylate?
The InChIKey is CHXMMGWPOXHYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N8O2S/c1-3-30-19(29)15-17-22-18(13-6-4-5-7-14(13)28(17)26-23-15)31-20-25-24-16(27(20)2)12-8-10-21-11-9-12/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 5-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]triazolo[1,5-a]quinazoline-3-carboxylate?
ethyl 5-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]triazolo[1,5-a]quinazoline-3-carboxylate has a molecular weight of 432.47 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]triazolo[1,5-a]quinazoline-3-carboxylate is sourced from PubChem (CID 2816435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).