ethyl 7-(4-methoxyphenyl)-5-methyl-2-(pyridin-3-ylmethylsulfanyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C22H23N5O3S — CID 135515096

IUPACethyl 7-(4-methoxyphenyl)-5-methyl-2-(pyridin-3-ylmethylsulfanyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc(SCc3cccnc3)nn2C1c1ccc(OC)cc1
InChIInChI=1S/C22H23N5O3S/c1-4-30-20(28)18-14(2)24-21-25-22(31-13-15-6-5-11-23-12-15)26-27(21)19(18)16-7-9-17(29-3)10-8-16/h5-12,19H,4,13H2,1-3H3,(H,24,25,26)
InChIKeyKPATWBNYBDATGO-UHFFFAOYSA-N
MW437.53 g/mol
LogP3.83
Rot. Bonds7

About ethyl 7-(4-methoxyphenyl)-5-methyl-2-(pyridin-3-ylmethylsulfanyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 7-(4-methoxyphenyl)-5-methyl-2-(pyridin-3-ylmethylsulfanyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135515096) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is ethyl 7-(4-methoxyphenyl)-5-methyl-2-(pyridin-3-ylmethylsulfanyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-(4-methoxyphenyl)-5-methyl-2-(pyridin-3-ylmethylsulfanyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135515096
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Nameethyl 7-(4-methoxyphenyl)-5-methyl-2-(pyridin-3-ylmethylsulfanyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc(SCc3cccnc3)nn2C1c1ccc(OC)cc1
InChIInChI=1S/C22H23N5O3S/c1-4-30-20(28)18-14(2)24-21-25-22(31-13-15-6-5-11-23-12-15)26-27(21)19(18)16-7-9-17(29-3)10-8-16/h5-12,19H,4,13H2,1-3H3,(H,24,25,26)
InChIKeyKPATWBNYBDATGO-UHFFFAOYSA-N
XLogP3.83
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 7-(4-methoxyphenyl)-5-methyl-2-(pyridin-3-ylmethylsulfanyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

2-{[(2-Fluorophenyl)methyl]sulfanyl}-N-(2-methoxyphenyl)-5-methyl-7-(pyridin-4-YL)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 5045515
Benzyl 5-methyl-7-(3-pyridinyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2791002
5-Methyl-7-pyridin-3-yl-4,7-dihydro-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid benzyl ester
CID 2791023
2-(4-Methoxyphenyl)-5-methyl-7-pyridin-4-yl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3244785
2-(4-Methoxyphenyl)-5-methyl-7-(pyridin-3-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3244012
2-(benzylthio)-7-(3-methoxyphenyl)-5-methyl-N-(pyridin-3-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 5171260
2-(Benzylsulfanyl)-N-(2-methoxyphenyl)-5-methyl-7-(pyridin-3-YL)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 3387437
2-(benzylsulfanyl)-N-(2-methoxyphenyl)-5-methyl-7-(pyridin-2-yl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3510101
2-[(2-fluorobenzyl)thio]-N-(2-methoxyphenyl)-5-methyl-7-pyridin-3-yl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3691255
7-(4-methoxyphenyl)-5-methyl-N-(3-pyridinyl)-2-(2-thienyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4099183
2-(4-Methoxyphenyl)-5-methyl-7-phenyl-N-(pyridin-3-YL)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135437064
(7R)-7-(4-ethoxyphenyl)-2-(3-hydroxypropyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136919008

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(4-methoxyphenyl)-5-methyl-2-(pyridin-3-ylmethylsulfanyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-(4-methoxyphenyl)-5-methyl-2-(pyridin-3-ylmethylsulfanyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135515096) is ethyl 7-(4-methoxyphenyl)-5-methyl-2-(pyridin-3-ylmethylsulfanyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-(4-methoxyphenyl)-5-methyl-2-(pyridin-3-ylmethylsulfanyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-(4-methoxyphenyl)-5-methyl-2-(pyridin-3-ylmethylsulfanyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(SCc3cccnc3)nn2C1c1ccc(OC)cc1.
What is the InChIKey of ethyl 7-(4-methoxyphenyl)-5-methyl-2-(pyridin-3-ylmethylsulfanyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is KPATWBNYBDATGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-4-30-20(28)18-14(2)24-21-25-22(31-13-15-6-5-11-23-12-15)26-27(21)19(18)16-7-9-17(29-3)10-8-16/h5-12,19H,4,13H2,1-3H3,(H,24,25,26).
What are the key properties of ethyl 7-(4-methoxyphenyl)-5-methyl-2-(pyridin-3-ylmethylsulfanyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 7-(4-methoxyphenyl)-5-methyl-2-(pyridin-3-ylmethylsulfanyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 437.53 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(4-methoxyphenyl)-5-methyl-2-(pyridin-3-ylmethylsulfanyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135515096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).