ethyl 7-(benzylamino)-2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C22H21N5O2S — CID 12915223

IUPACethyl 7-(benzylamino)-2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2nc(SCc3ccccc3)nn2c1NCc1ccccc1
InChIInChI=1S/C22H21N5O2S/c1-2-29-20(28)18-14-24-21-25-22(30-15-17-11-7-4-8-12-17)26-27(21)19(18)23-13-16-9-5-3-6-10-16/h3-12,14,23H,2,13,15H2,1H3
InChIKeyPXBGRLKQSPLMQQ-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.21
Rot. Bonds8

About ethyl 7-(benzylamino)-2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 7-(benzylamino)-2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 12915223) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is ethyl 7-(benzylamino)-2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-(benzylamino)-2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID12915223
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC Nameethyl 7-(benzylamino)-2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2nc(SCc3ccccc3)nn2c1NCc1ccccc1
InChIInChI=1S/C22H21N5O2S/c1-2-29-20(28)18-14-24-21-25-22(30-15-17-11-7-4-8-12-17)26-27(21)19(18)23-13-16-9-5-3-6-10-16/h3-12,14,23H,2,13,15H2,1H3
InChIKeyPXBGRLKQSPLMQQ-UHFFFAOYSA-N
XLogP4.21
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(benzylamino)-2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-(benzylamino)-2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 12915223) is ethyl 7-(benzylamino)-2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-(benzylamino)-2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-(benzylamino)-2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)c1cnc2nc(SCc3ccccc3)nn2c1NCc1ccccc1.
What is the InChIKey of ethyl 7-(benzylamino)-2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is PXBGRLKQSPLMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-2-29-20(28)18-14-24-21-25-22(30-15-17-11-7-4-8-12-17)26-27(21)19(18)23-13-16-9-5-3-6-10-16/h3-12,14,23H,2,13,15H2,1H3.
What are the key properties of ethyl 7-(benzylamino)-2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 7-(benzylamino)-2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 419.51 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(benzylamino)-2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 12915223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).