N-[4-(difluoromethoxy)phenyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide

C18H19F2N5O2S — CID 8777923

IUPACN-[4-(difluoromethoxy)phenyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
SMILESCSc1nc2nc(C)c(CCC(=O)Nc3ccc(OC(F)F)cc3)c(C)n2n1
InChIInChI=1S/C18H19F2N5O2S/c1-10-14(11(2)25-17(21-10)23-18(24-25)28-3)8-9-15(26)22-12-4-6-13(7-5-12)27-16(19)20/h4-7,16H,8-9H2,1-3H3,(H,22,26)
InChIKeyVWDSESJHOPBQCA-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.64
Rot. Bonds7

About N-[4-(difluoromethoxy)phenyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide

N-[4-(difluoromethoxy)phenyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide (PubChem CID 8777923) has the molecular formula C18H19F2N5O2S and a molecular weight of 407.45 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)phenyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)phenyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
PubChem CID8777923
Molecular FormulaC18H19F2N5O2S
Molecular Weight407.45 g/mol
Exact Mass407.12
IUPAC NameN-[4-(difluoromethoxy)phenyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
SMILESCSc1nc2nc(C)c(CCC(=O)Nc3ccc(OC(F)F)cc3)c(C)n2n1
InChIInChI=1S/C18H19F2N5O2S/c1-10-14(11(2)25-17(21-10)23-18(24-25)28-3)8-9-15(26)22-12-4-6-13(7-5-12)27-16(19)20/h4-7,16H,8-9H2,1-3H3,(H,22,26)
InChIKeyVWDSESJHOPBQCA-UHFFFAOYSA-N
XLogP3.64
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-methylsulfanylphenyl)propanamide
CID 42370444
N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 30860406
3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methoxypropanamide
CID 18151038
3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-quinolin-3-ylpropanamide
CID 18146528
3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 24667649
3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-ethylphenyl)propanamide
CID 7603292
N-(4-methylphenyl)-3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 20863583
2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 60518082
3-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-fluorophenyl)propanamide
CID 20863547
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-methylphenyl)propanamide
CID 17476485
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3,4-dimethylphenyl)acetamide
CID 9043043
3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]propanamide
CID 26288192

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)phenyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
The IUPAC name of N-[4-(difluoromethoxy)phenyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide (CID 8777923) is N-[4-(difluoromethoxy)phenyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide.
What is the SMILES notation for N-[4-(difluoromethoxy)phenyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
The canonical SMILES for N-[4-(difluoromethoxy)phenyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide is CSc1nc2nc(C)c(CCC(=O)Nc3ccc(OC(F)F)cc3)c(C)n2n1.
What is the InChIKey of N-[4-(difluoromethoxy)phenyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
The InChIKey is VWDSESJHOPBQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N5O2S/c1-10-14(11(2)25-17(21-10)23-18(24-25)28-3)8-9-15(26)22-12-4-6-13(7-5-12)27-16(19)20/h4-7,16H,8-9H2,1-3H3,(H,22,26).
What are the key properties of N-[4-(difluoromethoxy)phenyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
N-[4-(difluoromethoxy)phenyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide has a molecular weight of 407.45 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)phenyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide is sourced from PubChem (CID 8777923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).