N-[2-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-3-methylbenzamide

C22H21N5OS — CID 50778529

IUPACN-[2-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-3-methylbenzamide
SMILESCCc1cc(Sc2ccccc2NC(=O)c2cccc(C)c2)n2nc(C)nc2n1
InChIInChI=1S/C22H21N5OS/c1-4-17-13-20(27-22(24-17)23-15(3)26-27)29-19-11-6-5-10-18(19)25-21(28)16-9-7-8-14(2)12-16/h5-13H,4H2,1-3H3,(H,25,28)
InChIKeyYYPHKPSSKJCKQP-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.71
Rot. Bonds5

About N-[2-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-3-methylbenzamide

N-[2-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-3-methylbenzamide (PubChem CID 50778529) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is N-[2-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-3-methylbenzamide
PubChem CID50778529
Molecular FormulaC22H21N5OS
Molecular Weight403.51 g/mol
Exact Mass403.15
IUPAC NameN-[2-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-3-methylbenzamide
SMILESCCc1cc(Sc2ccccc2NC(=O)c2cccc(C)c2)n2nc(C)nc2n1
InChIInChI=1S/C22H21N5OS/c1-4-17-13-20(27-22(24-17)23-15(3)26-27)29-19-11-6-5-10-18(19)25-21(28)16-9-7-8-14(2)12-16/h5-13H,4H2,1-3H3,(H,25,28)
InChIKeyYYPHKPSSKJCKQP-UHFFFAOYSA-N
XLogP4.71
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-3-methylbenzamide with MolForge

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Related Compounds

N-[2-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-2-methylpropanamide
CID 50778569
N-[2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-methylbenzamide
CID 46377407
4-methyl-N-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide
CID 46320785
N-[2-(chloromethyl)phenyl]-3-methylbenzamide
CID 113271945
3-methyl-N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide
CID 46336428
3-methyl-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide
CID 46336510
3-methyl-N-(2-propan-2-yloxyphenyl)benzamide
CID 17150877
N-(2-chlorophenyl)-3-methylbenzamide
CID 675649
N-(1,3-dimethylpyrazol-4-yl)-3-methylbenzamide
CID 19346010
N-(4-ethyltriazol-2-yl)-3-methylbenzamide
CID 54412249
3-bromo-N-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide
CID 46268434
3-chloro-N-[2-[[1-(2-methylpropyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylsulfanyl]phenyl]benzamide
CID 46268497

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-3-methylbenzamide?
The IUPAC name of N-[2-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-3-methylbenzamide (CID 50778529) is N-[2-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-3-methylbenzamide.
What is the SMILES notation for N-[2-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-3-methylbenzamide?
The canonical SMILES for N-[2-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-3-methylbenzamide is CCc1cc(Sc2ccccc2NC(=O)c2cccc(C)c2)n2nc(C)nc2n1.
What is the InChIKey of N-[2-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-3-methylbenzamide?
The InChIKey is YYPHKPSSKJCKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS/c1-4-17-13-20(27-22(24-17)23-15(3)26-27)29-19-11-6-5-10-18(19)25-21(28)16-9-7-8-14(2)12-16/h5-13H,4H2,1-3H3,(H,25,28).
What are the key properties of N-[2-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-3-methylbenzamide?
N-[2-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-3-methylbenzamide has a molecular weight of 403.51 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-3-methylbenzamide is sourced from PubChem (CID 50778529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).