(2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide

C19H19ClN4OS2 — CID 41224676

IUPAC(2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide
SMILESCSc1ccccc1NC(=O)[C@H](C)Sc1nnc(-c2ccccc2Cl)n1C
InChIInChI=1S/C19H19ClN4OS2/c1-12(18(25)21-15-10-6-7-11-16(15)26-3)27-19-23-22-17(24(19)2)13-8-4-5-9-14(13)20/h4-12H,1-3H3,(H,21,25)/t12-/m0/s1
InChIKeyQDLATBLCWBWIES-LBPRGKRZSA-N
MW418.98 g/mol
LogP4.98
Rot. Bonds6

About (2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide

(2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide (PubChem CID 41224676) has the molecular formula C19H19ClN4OS2 and a molecular weight of 418.98 g/mol. Its IUPAC name is (2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide
PubChem CID41224676
Molecular FormulaC19H19ClN4OS2
Molecular Weight418.98 g/mol
Exact Mass418.07
IUPAC Name(2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide
SMILESCSc1ccccc1NC(=O)[C@H](C)Sc1nnc(-c2ccccc2Cl)n1C
InChIInChI=1S/C19H19ClN4OS2/c1-12(18(25)21-15-10-6-7-11-16(15)26-3)27-19-23-22-17(24(19)2)13-8-4-5-9-14(13)20/h4-12H,1-3H3,(H,21,25)/t12-/m0/s1
InChIKeyQDLATBLCWBWIES-LBPRGKRZSA-N
XLogP4.98
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.98
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-acetamidophenyl)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 18081755
(2S)-N-(3-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7690279
(2S)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 6550766
2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide
CID 78763143
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide
CID 55421914
(2R)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7690442
(2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)propanamide
CID 7690284
N-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 78655227
(2R)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
CID 7690519
N-(2-acetylphenyl)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51234684
(2R)-N-(4-chloro-2-fluorophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8939161
(2R)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 7690491

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide?
The IUPAC name of (2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide (CID 41224676) is (2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide?
The canonical SMILES for (2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide is CSc1ccccc1NC(=O)[C@H](C)Sc1nnc(-c2ccccc2Cl)n1C.
What is the InChIKey of (2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide?
The InChIKey is QDLATBLCWBWIES-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19ClN4OS2/c1-12(18(25)21-15-10-6-7-11-16(15)26-3)27-19-23-22-17(24(19)2)13-8-4-5-9-14(13)20/h4-12H,1-3H3,(H,21,25)/t12-/m0/s1.
What are the key properties of (2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide?
(2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide has a molecular weight of 418.98 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide is sourced from PubChem (CID 41224676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).