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

C26H24N6O2S — CID 3387437

IUPAC2-benzylsulfanyl-N-(2-methoxyphenyl)-5-methyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2C1c1cccnc1
InChIInChI=1S/C26H24N6O2S/c1-17-22(24(33)29-20-12-6-7-13-21(20)34-2)23(19-11-8-14-27-15-19)32-25(28-17)30-26(31-32)35-16-18-9-4-3-5-10-18/h3-15,23H,16H2,1-2H3,(H,29,33)(H,28,30,31)
InChIKeyNEEXONLZKMFUPX-UHFFFAOYSA-N
MW484.59 g/mol
LogP4.90
Rot. Bonds7

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

2-benzylsulfanyl-N-(2-methoxyphenyl)-5-methyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 3387437) has the molecular formula C26H24N6O2S and a molecular weight of 484.59 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-(2-methoxyphenyl)-5-methyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-(2-methoxyphenyl)-5-methyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID3387437
Molecular FormulaC26H24N6O2S
Molecular Weight484.59 g/mol
Exact Mass484.17
IUPAC Name2-benzylsulfanyl-N-(2-methoxyphenyl)-5-methyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2C1c1cccnc1
InChIInChI=1S/C26H24N6O2S/c1-17-22(24(33)29-20-12-6-7-13-21(20)34-2)23(19-11-8-14-27-15-19)32-25(28-17)30-26(31-32)35-16-18-9-4-3-5-10-18/h3-15,23H,16H2,1-2H3,(H,29,33)(H,28,30,31)
InChIKeyNEEXONLZKMFUPX-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-N-(2-methoxyphenyl)-5-methyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-benzylsulfanyl-N-(2-methoxyphenyl)-5-methyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 3387437) is 2-benzylsulfanyl-N-(2-methoxyphenyl)-5-methyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-benzylsulfanyl-N-(2-methoxyphenyl)-5-methyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-benzylsulfanyl-N-(2-methoxyphenyl)-5-methyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2C1c1cccnc1.
What is the InChIKey of 2-benzylsulfanyl-N-(2-methoxyphenyl)-5-methyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is NEEXONLZKMFUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O2S/c1-17-22(24(33)29-20-12-6-7-13-21(20)34-2)23(19-11-8-14-27-15-19)32-25(28-17)30-26(31-32)35-16-18-9-4-3-5-10-18/h3-15,23H,16H2,1-2H3,(H,29,33)(H,28,30,31).
What are the key properties of 2-benzylsulfanyl-N-(2-methoxyphenyl)-5-methyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
2-benzylsulfanyl-N-(2-methoxyphenyl)-5-methyl-7-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-N-(2-methoxyphenyl)-5-methyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 3387437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).