(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanamide

C17H15ClF3N5OS — CID 40834352

IUPAC(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanamide
SMILESCc1cc(C)n2c(S[C@@H](C)C(=O)Nc3cc(C(F)(F)F)ccc3Cl)nnc2n1
InChIInChI=1S/C17H15ClF3N5OS/c1-8-6-9(2)26-15(22-8)24-25-16(26)28-10(3)14(27)23-13-7-11(17(19,20)21)4-5-12(13)18/h4-7,10H,1-3H3,(H,23,27)/t10-/m0/s1
InChIKeySBRKHSXREPPAGP-JTQLQIEISA-N
MW429.86 g/mol
LogP4.53
Rot. Bonds4

About (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanamide

(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanamide (PubChem CID 40834352) has the molecular formula C17H15ClF3N5OS and a molecular weight of 429.86 g/mol. Its IUPAC name is (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanamide
PubChem CID40834352
Molecular FormulaC17H15ClF3N5OS
Molecular Weight429.86 g/mol
Exact Mass429.06
IUPAC Name(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanamide
SMILESCc1cc(C)n2c(S[C@@H](C)C(=O)Nc3cc(C(F)(F)F)ccc3Cl)nnc2n1
InChIInChI=1S/C17H15ClF3N5OS/c1-8-6-9(2)26-15(22-8)24-25-16(26)28-10(3)14(27)23-13-7-11(17(19,20)21)4-5-12(13)18/h4-7,10H,1-3H3,(H,23,27)/t10-/m0/s1
InChIKeySBRKHSXREPPAGP-JTQLQIEISA-N
XLogP4.53
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 7743502
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135552331
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 2079495
(2S)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 9141483
(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 2198317
(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 7760114
(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylsulfanylpropanamide
CID 7820937
2-(4-acetamidophenyl)sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 4968943
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3,4-difluorophenyl)sulfanylpropanamide
CID 7737005
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 28632182
(2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 2396545
(2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 135552329

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanamide (CID 40834352) is (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanamide is Cc1cc(C)n2c(S[C@@H](C)C(=O)Nc3cc(C(F)(F)F)ccc3Cl)nnc2n1.
What is the InChIKey of (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanamide?
The InChIKey is SBRKHSXREPPAGP-JTQLQIEISA-N. The full InChI is InChI=1S/C17H15ClF3N5OS/c1-8-6-9(2)26-15(22-8)24-25-16(26)28-10(3)14(27)23-13-7-11(17(19,20)21)4-5-12(13)18/h4-7,10H,1-3H3,(H,23,27)/t10-/m0/s1.
What are the key properties of (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanamide?
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanamide has a molecular weight of 429.86 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 40834352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).