ethyl 7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C17H17N5O2 — CID 2792457

IUPACethyl 7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2ncnn2C1c1c[nH]c2ccccc12
InChIInChI=1S/C17H17N5O2/c1-3-24-16(23)14-10(2)21-17-19-9-20-22(17)15(14)12-8-18-13-7-5-4-6-11(12)13/h4-9,15,18H,3H2,1-2H3,(H,19,20,21)
InChIKeyFOMOLPVLQGNAGP-UHFFFAOYSA-N
MW323.36 g/mol
LogP2.61
Rot. Bonds3

About ethyl 7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 2792457) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is ethyl 7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID2792457
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Nameethyl 7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2ncnn2C1c1c[nH]c2ccccc12
InChIInChI=1S/C17H17N5O2/c1-3-24-16(23)14-10(2)21-17-19-9-20-22(17)15(14)12-8-18-13-7-5-4-6-11(12)13/h4-9,15,18H,3H2,1-2H3,(H,19,20,21)
InChIKeyFOMOLPVLQGNAGP-UHFFFAOYSA-N
XLogP2.61
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 2792457) is ethyl 7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2ncnn2C1c1c[nH]c2ccccc12.
What is the InChIKey of ethyl 7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is FOMOLPVLQGNAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-3-24-16(23)14-10(2)21-17-19-9-20-22(17)15(14)12-8-18-13-7-5-4-6-11(12)13/h4-9,15,18H,3H2,1-2H3,(H,19,20,21).
What are the key properties of ethyl 7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 323.36 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2792457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).