N-[2-[(5,6-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-2-methylbenzamide

C27H23N5OS — CID 50778543

IUPACN-[2-[(5,6-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccccc1Sc1c(C)c(C)nc2nc(-c3ccccc3)nn12
InChIInChI=1S/C27H23N5OS/c1-17-11-7-8-14-21(17)25(33)29-22-15-9-10-16-23(22)34-26-18(2)19(3)28-27-30-24(31-32(26)27)20-12-5-4-6-13-20/h4-16H,1-3H3,(H,29,33)
InChIKeyLTDZKKFIFWHCHL-UHFFFAOYSA-N
MW465.58 g/mol
LogP6.12
Rot. Bonds5

About N-[2-[(5,6-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-2-methylbenzamide

N-[2-[(5,6-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-2-methylbenzamide (PubChem CID 50778543) has the molecular formula C27H23N5OS and a molecular weight of 465.58 g/mol. Its IUPAC name is N-[2-[(5,6-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[2-[(5,6-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-2-methylbenzamide
PubChem CID50778543
Molecular FormulaC27H23N5OS
Molecular Weight465.58 g/mol
Exact Mass465.16
IUPAC NameN-[2-[(5,6-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccccc1Sc1c(C)c(C)nc2nc(-c3ccccc3)nn12
InChIInChI=1S/C27H23N5OS/c1-17-11-7-8-14-21(17)25(33)29-22-15-9-10-16-23(22)34-26-18(2)19(3)28-27-30-24(31-32(26)27)20-12-5-4-6-13-20/h4-16H,1-3H3,(H,29,33)
InChIKeyLTDZKKFIFWHCHL-UHFFFAOYSA-N
XLogP6.12
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.58
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[(5,6-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-2-(2-methylphenoxy)acetamide
CID 50778493
N-[2-[(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-2-ethoxybenzamide
CID 46320815
4-bromo-N-[2-[(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide
CID 46320826
5,6,7-trimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2337721
N-[2-[(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]thiophene-2-carboxamide
CID 46320810
N-[2-[[5-bromo-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-methylbenzamide
CID 46334350
2-methyl-N-(2-methyl-3-pyridinyl)benzamide
CID 71985815
2,6-dimethyl-N-(2-phenylsulfanylphenyl)pyridine-3-carboxamide
CID 55870685
2-iodo-3-methyl-N-(2-methylsulfanylphenyl)benzamide
CID 47188193
2-methyl-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 576996
2,5-dimethyl-N-(2-methylphenyl)-3-phenylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 4972059
2-ethoxy-N-[2-[(5-methyl-6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide
CID 46320887

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5,6-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-2-methylbenzamide?
The IUPAC name of N-[2-[(5,6-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-2-methylbenzamide (CID 50778543) is N-[2-[(5,6-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-2-methylbenzamide.
What is the SMILES notation for N-[2-[(5,6-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-2-methylbenzamide?
The canonical SMILES for N-[2-[(5,6-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1ccccc1Sc1c(C)c(C)nc2nc(-c3ccccc3)nn12.
What is the InChIKey of N-[2-[(5,6-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-2-methylbenzamide?
The InChIKey is LTDZKKFIFWHCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5OS/c1-17-11-7-8-14-21(17)25(33)29-22-15-9-10-16-23(22)34-26-18(2)19(3)28-27-30-24(31-32(26)27)20-12-5-4-6-13-20/h4-16H,1-3H3,(H,29,33).
What are the key properties of N-[2-[(5,6-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-2-methylbenzamide?
N-[2-[(5,6-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-2-methylbenzamide has a molecular weight of 465.58 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5,6-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-2-methylbenzamide is sourced from PubChem (CID 50778543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).