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

C21H22N4O2S — CID 7556280

IUPAC(2R)-N-(3-acetylphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(=O)c1cccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccccc3C)n2C)c1
InChIInChI=1S/C21H22N4O2S/c1-13-8-5-6-11-18(13)19-23-24-21(25(19)4)28-15(3)20(27)22-17-10-7-9-16(12-17)14(2)26/h5-12,15H,1-4H3,(H,22,27)/t15-/m1/s1
InChIKeyPPCKZUQTNMHNAP-OAHLLOKOSA-N
MW394.50 g/mol
LogP4.11
Rot. Bonds6

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

(2R)-N-(3-acetylphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 7556280) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is (2R)-N-(3-acetylphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(3-acetylphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID7556280
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name(2R)-N-(3-acetylphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(=O)c1cccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccccc3C)n2C)c1
InChIInChI=1S/C21H22N4O2S/c1-13-8-5-6-11-18(13)19-23-24-21(25(19)4)28-15(3)20(27)22-17-10-7-9-16(12-17)14(2)26/h5-12,15H,1-4H3,(H,22,27)/t15-/m1/s1
InChIKeyPPCKZUQTNMHNAP-OAHLLOKOSA-N
XLogP4.11
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(3-acetylphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7556278
(2R)-N-(3-acetylphenyl)-2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7955030
(2S)-N-(3-acetylphenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7427372
(2R)-N-(3-acetylphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7815927
(2S)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 6550766
N-(3-acetylphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7815554
(2S)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 7897726
(2R)-N-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8939114
(2S)-N-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8939111
N-[4-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide
CID 112782844
(2S)-N-(3-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7690279
(2R)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 7427114

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-acetylphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-(3-acetylphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 7556280) is (2R)-N-(3-acetylphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(3-acetylphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(3-acetylphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC(=O)c1cccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccccc3C)n2C)c1.
What is the InChIKey of (2R)-N-(3-acetylphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is PPCKZUQTNMHNAP-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-13-8-5-6-11-18(13)19-23-24-21(25(19)4)28-15(3)20(27)22-17-10-7-9-16(12-17)14(2)26/h5-12,15H,1-4H3,(H,22,27)/t15-/m1/s1.
What are the key properties of (2R)-N-(3-acetylphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2R)-N-(3-acetylphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 394.50 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-acetylphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 7556280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).