(2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide

C17H16F3N5OS — CID 7183339

IUPAC(2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
SMILESCc1cc(C)n2nc(S[C@H](C)C(=O)Nc3ccc(C(F)(F)F)cc3)nc2n1
InChIInChI=1S/C17H16F3N5OS/c1-9-8-10(2)25-15(21-9)23-16(24-25)27-11(3)14(26)22-13-6-4-12(5-7-13)17(18,19)20/h4-8,11H,1-3H3,(H,22,26)/t11-/m1/s1
InChIKeyATZLAJRLWQUXIX-LLVKDONJSA-N
MW395.41 g/mol
LogP3.88
Rot. Bonds4

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

(2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 7183339) has the molecular formula C17H16F3N5OS and a molecular weight of 395.41 g/mol. Its IUPAC name is (2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID7183339
Molecular FormulaC17H16F3N5OS
Molecular Weight395.41 g/mol
Exact Mass395.10
IUPAC Name(2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
SMILESCc1cc(C)n2nc(S[C@H](C)C(=O)Nc3ccc(C(F)(F)F)cc3)nc2n1
InChIInChI=1S/C17H16F3N5OS/c1-9-8-10(2)25-15(21-9)23-16(24-25)27-11(3)14(26)22-13-6-4-12(5-7-13)17(18,19)20/h4-8,11H,1-3H3,(H,22,26)/t11-/m1/s1
InChIKeyATZLAJRLWQUXIX-LLVKDONJSA-N
XLogP3.88
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(4-chlorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
CID 2587110
N-(3,4-difluorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
CID 51234442
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(4-ethylphenyl)propanamide
CID 4821018
(2S)-N-(3,5-dichlorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
CID 7182065
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
CID 2515733
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)propanamide
CID 5161833
(2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide
CID 7183336
(2R)-N-(5-chloro-2-pyridinyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
CID 2475372
(2R)-N-(2-chloro-4-fluorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
CID 2550475
N-cyclopropyl-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
CID 4605105
(2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 2665079
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
CID 4821181

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide (CID 7183339) is (2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide is Cc1cc(C)n2nc(S[C@H](C)C(=O)Nc3ccc(C(F)(F)F)cc3)nc2n1.
What is the InChIKey of (2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is ATZLAJRLWQUXIX-LLVKDONJSA-N. The full InChI is InChI=1S/C17H16F3N5OS/c1-9-8-10(2)25-15(21-9)23-16(24-25)27-11(3)14(26)22-13-6-4-12(5-7-13)17(18,19)20/h4-8,11H,1-3H3,(H,22,26)/t11-/m1/s1.
What are the key properties of (2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide?
(2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 395.41 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 7183339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).