ethyl 7-amino-2-[(3-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C16H17N5O2S — CID 4898985

IUPACethyl 7-amino-2-[(3-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2nc(SCc3cccc(C)c3)nn2c1N
InChIInChI=1S/C16H17N5O2S/c1-3-23-14(22)12-8-18-15-19-16(20-21(15)13(12)17)24-9-11-6-4-5-10(2)7-11/h4-8H,3,9,17H2,1-2H3
InChIKeyWBNFBHFFGSJQRG-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.48
Rot. Bonds5

About ethyl 7-amino-2-[(3-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 7-amino-2-[(3-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 4898985) has the molecular formula C16H17N5O2S and a molecular weight of 343.41 g/mol. Its IUPAC name is ethyl 7-amino-2-[(3-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-amino-2-[(3-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID4898985
Molecular FormulaC16H17N5O2S
Molecular Weight343.41 g/mol
Exact Mass343.11
IUPAC Nameethyl 7-amino-2-[(3-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2nc(SCc3cccc(C)c3)nn2c1N
InChIInChI=1S/C16H17N5O2S/c1-3-23-14(22)12-8-18-15-19-16(20-21(15)13(12)17)24-9-11-6-4-5-10(2)7-11/h4-8H,3,9,17H2,1-2H3
InChIKeyWBNFBHFFGSJQRG-UHFFFAOYSA-N
XLogP2.48
TPSA95.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-amino-2-[(3-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-amino-2-[(3-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 4898985) is ethyl 7-amino-2-[(3-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-amino-2-[(3-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-amino-2-[(3-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)c1cnc2nc(SCc3cccc(C)c3)nn2c1N.
What is the InChIKey of ethyl 7-amino-2-[(3-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is WBNFBHFFGSJQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S/c1-3-23-14(22)12-8-18-15-19-16(20-21(15)13(12)17)24-9-11-6-4-5-10(2)7-11/h4-8H,3,9,17H2,1-2H3.
What are the key properties of ethyl 7-amino-2-[(3-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 7-amino-2-[(3-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 343.41 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-amino-2-[(3-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4898985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).