2-benzylsulfanyl-7-(3-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C26H24N6O2S — CID 5171260

IUPAC2-benzylsulfanyl-7-(3-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cccc(C2C(C(=O)Nc3cccnc3)=C(C)Nc3nc(SCc4ccccc4)nn32)c1
InChIInChI=1S/C26H24N6O2S/c1-17-22(24(33)29-20-11-7-13-27-15-20)23(19-10-6-12-21(14-19)34-2)32-25(28-17)30-26(31-32)35-16-18-8-4-3-5-9-18/h3-15,23H,16H2,1-2H3,(H,29,33)(H,28,30,31)
InChIKeyRKYXHFGPUWTZDI-UHFFFAOYSA-N
MW484.59 g/mol
LogP4.90
Rot. Bonds7

About 2-benzylsulfanyl-7-(3-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

2-benzylsulfanyl-7-(3-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 5171260) has the molecular formula C26H24N6O2S and a molecular weight of 484.59 g/mol. Its IUPAC name is 2-benzylsulfanyl-7-(3-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-benzylsulfanyl-7-(3-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID5171260
Molecular FormulaC26H24N6O2S
Molecular Weight484.59 g/mol
Exact Mass484.17
IUPAC Name2-benzylsulfanyl-7-(3-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cccc(C2C(C(=O)Nc3cccnc3)=C(C)Nc3nc(SCc4ccccc4)nn32)c1
InChIInChI=1S/C26H24N6O2S/c1-17-22(24(33)29-20-11-7-13-27-15-20)23(19-10-6-12-21(14-19)34-2)32-25(28-17)30-26(31-32)35-16-18-8-4-3-5-9-18/h3-15,23H,16H2,1-2H3,(H,29,33)(H,28,30,31)
InChIKeyRKYXHFGPUWTZDI-UHFFFAOYSA-N
XLogP4.90
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-7-(3-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-benzylsulfanyl-7-(3-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 5171260) is 2-benzylsulfanyl-7-(3-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-benzylsulfanyl-7-(3-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-benzylsulfanyl-7-(3-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1cccc(C2C(C(=O)Nc3cccnc3)=C(C)Nc3nc(SCc4ccccc4)nn32)c1.
What is the InChIKey of 2-benzylsulfanyl-7-(3-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is RKYXHFGPUWTZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O2S/c1-17-22(24(33)29-20-11-7-13-27-15-20)23(19-10-6-12-21(14-19)34-2)32-25(28-17)30-26(31-32)35-16-18-8-4-3-5-9-18/h3-15,23H,16H2,1-2H3,(H,29,33)(H,28,30,31).
What are the key properties of 2-benzylsulfanyl-7-(3-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
2-benzylsulfanyl-7-(3-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 484.59 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-7-(3-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 5171260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).