(2R)-N-(4-chloro-2-fluorophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C19H18ClFN4OS — CID 8939161

IUPAC(2R)-N-(4-chloro-2-fluorophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(Cl)cc2F)n1C
InChIInChI=1S/C19H18ClFN4OS/c1-11-6-4-5-7-14(11)17-23-24-19(25(17)3)27-12(2)18(26)22-16-9-8-13(20)10-15(16)21/h4-10,12H,1-3H3,(H,22,26)/t12-/m1/s1
InChIKeyWEGCZDSADTUIIL-GFCCVEGCSA-N
MW404.90 g/mol
LogP4.70
Rot. Bonds5

About (2R)-N-(4-chloro-2-fluorophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2R)-N-(4-chloro-2-fluorophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 8939161) has the molecular formula C19H18ClFN4OS and a molecular weight of 404.90 g/mol. Its IUPAC name is (2R)-N-(4-chloro-2-fluorophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(4-chloro-2-fluorophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID8939161
Molecular FormulaC19H18ClFN4OS
Molecular Weight404.90 g/mol
Exact Mass404.09
IUPAC Name(2R)-N-(4-chloro-2-fluorophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(Cl)cc2F)n1C
InChIInChI=1S/C19H18ClFN4OS/c1-11-6-4-5-7-14(11)17-23-24-19(25(17)3)27-12(2)18(26)22-16-9-8-13(20)10-15(16)21/h4-10,12H,1-3H3,(H,22,26)/t12-/m1/s1
InChIKeyWEGCZDSADTUIIL-GFCCVEGCSA-N
XLogP4.70
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 6550766
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide
CID 55421914
(2S)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 7897726
(2S)-N-(4-chloro-2-fluorophenyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 8889751
N-(2-chloro-5-nitrophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 18078030
2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-fluorophenyl)propanamide
CID 55419114
(2S)-2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide
CID 7955087
(2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide
CID 41224676
(2R)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 7427114
N-(2-acetylphenyl)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51234684
(2R)-N-(3-acetylphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7556280
(2S)-N-(3-acetylphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7556278

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-chloro-2-fluorophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-(4-chloro-2-fluorophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 8939161) is (2R)-N-(4-chloro-2-fluorophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(4-chloro-2-fluorophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(4-chloro-2-fluorophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is Cc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(Cl)cc2F)n1C.
What is the InChIKey of (2R)-N-(4-chloro-2-fluorophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is WEGCZDSADTUIIL-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H18ClFN4OS/c1-11-6-4-5-7-14(11)17-23-24-19(25(17)3)27-12(2)18(26)22-16-9-8-13(20)10-15(16)21/h4-10,12H,1-3H3,(H,22,26)/t12-/m1/s1.
What are the key properties of (2R)-N-(4-chloro-2-fluorophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2R)-N-(4-chloro-2-fluorophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 404.90 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-chloro-2-fluorophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 8939161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).