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

C26H24N6OS — CID 3402001

IUPAC2-benzylsulfanyl-5-methyl-N-(2-methylphenyl)-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2C)C(c2ccncc2)n2nc(SCc3ccccc3)nc2N1
InChIInChI=1S/C26H24N6OS/c1-17-8-6-7-11-21(17)29-24(33)22-18(2)28-25-30-26(34-16-19-9-4-3-5-10-19)31-32(25)23(22)20-12-14-27-15-13-20/h3-15,23H,16H2,1-2H3,(H,29,33)(H,28,30,31)
InChIKeyXIELCKWDFFNVPB-UHFFFAOYSA-N
MW468.59 g/mol
LogP5.20
Rot. Bonds6

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

2-benzylsulfanyl-5-methyl-N-(2-methylphenyl)-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 3402001) has the molecular formula C26H24N6OS and a molecular weight of 468.59 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-methyl-N-(2-methylphenyl)-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-benzylsulfanyl-5-methyl-N-(2-methylphenyl)-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID3402001
Molecular FormulaC26H24N6OS
Molecular Weight468.59 g/mol
Exact Mass468.17
IUPAC Name2-benzylsulfanyl-5-methyl-N-(2-methylphenyl)-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2C)C(c2ccncc2)n2nc(SCc3ccccc3)nc2N1
InChIInChI=1S/C26H24N6OS/c1-17-8-6-7-11-21(17)29-24(33)22-18(2)28-25-30-26(34-16-19-9-4-3-5-10-19)31-32(25)23(22)20-12-14-27-15-13-20/h3-15,23H,16H2,1-2H3,(H,29,33)(H,28,30,31)
InChIKeyXIELCKWDFFNVPB-UHFFFAOYSA-N
XLogP5.20
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-methyl-N-(2-methylphenyl)-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-benzylsulfanyl-5-methyl-N-(2-methylphenyl)-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 3402001) is 2-benzylsulfanyl-5-methyl-N-(2-methylphenyl)-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-benzylsulfanyl-5-methyl-N-(2-methylphenyl)-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-benzylsulfanyl-5-methyl-N-(2-methylphenyl)-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2C)C(c2ccncc2)n2nc(SCc3ccccc3)nc2N1.
What is the InChIKey of 2-benzylsulfanyl-5-methyl-N-(2-methylphenyl)-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is XIELCKWDFFNVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6OS/c1-17-8-6-7-11-21(17)29-24(33)22-18(2)28-25-30-26(34-16-19-9-4-3-5-10-19)31-32(25)23(22)20-12-14-27-15-13-20/h3-15,23H,16H2,1-2H3,(H,29,33)(H,28,30,31).
What are the key properties of 2-benzylsulfanyl-5-methyl-N-(2-methylphenyl)-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
2-benzylsulfanyl-5-methyl-N-(2-methylphenyl)-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 468.59 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-methyl-N-(2-methylphenyl)-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 3402001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).