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

C18H21N5OS — CID 50778569

IUPACN-[2-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-2-methylpropanamide
SMILESCCc1cc(Sc2ccccc2NC(=O)C(C)C)n2nc(C)nc2n1
InChIInChI=1S/C18H21N5OS/c1-5-13-10-16(23-18(20-13)19-12(4)22-23)25-15-9-7-6-8-14(15)21-17(24)11(2)3/h6-11H,5H2,1-4H3,(H,21,24)
InChIKeyWAMBXBPFWVUBHT-UHFFFAOYSA-N
MW355.47 g/mol
LogP3.74
Rot. Bonds5

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

N-[2-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-2-methylpropanamide (PubChem CID 50778569) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is N-[2-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-2-methylpropanamide
PubChem CID50778569
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC NameN-[2-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-2-methylpropanamide
SMILESCCc1cc(Sc2ccccc2NC(=O)C(C)C)n2nc(C)nc2n1
InChIInChI=1S/C18H21N5OS/c1-5-13-10-16(23-18(20-13)19-12(4)22-23)25-15-9-7-6-8-14(15)21-17(24)11(2)3/h6-11H,5H2,1-4H3,(H,21,24)
InChIKeyWAMBXBPFWVUBHT-UHFFFAOYSA-N
XLogP3.74
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-2-methylpropanamide?
The IUPAC name of N-[2-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-2-methylpropanamide (CID 50778569) is N-[2-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[2-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-2-methylpropanamide is CCc1cc(Sc2ccccc2NC(=O)C(C)C)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]-2-methylpropanamide?
The InChIKey is WAMBXBPFWVUBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-5-13-10-16(23-18(20-13)19-12(4)22-23)25-15-9-7-6-8-14(15)21-17(24)11(2)3/h6-11H,5H2,1-4H3,(H,21,24).
What are the key properties of N-[2-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-2-methylpropanamide?
N-[2-[(5-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-2-methylpropanamide has a molecular weight of 355.47 g/mol, XLogP of 3.74, 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]-2-methylpropanamide is sourced from PubChem (CID 50778569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).