(2R)-N-(2,6-dimethylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

C19H20N4OS — CID 8738914

IUPAC(2R)-N-(2,6-dimethylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCc1cccc(C)c1NC(=O)[C@@H](C)Sc1n[nH]c(-c2ccccc2)n1
InChIInChI=1S/C19H20N4OS/c1-12-8-7-9-13(2)16(12)20-18(24)14(3)25-19-21-17(22-23-19)15-10-5-4-6-11-15/h4-11,14H,1-3H3,(H,20,24)(H,21,22,23)/t14-/m1/s1
InChIKeyIZCBPOAVENQJTE-CQSZACIVSA-N
MW352.46 g/mol
LogP4.21
Rot. Bonds5

About (2R)-N-(2,6-dimethylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2R)-N-(2,6-dimethylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 8738914) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is (2R)-N-(2,6-dimethylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(2,6-dimethylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID8738914
Molecular FormulaC19H20N4OS
Molecular Weight352.46 g/mol
Exact Mass352.14
IUPAC Name(2R)-N-(2,6-dimethylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCc1cccc(C)c1NC(=O)[C@@H](C)Sc1n[nH]c(-c2ccccc2)n1
InChIInChI=1S/C19H20N4OS/c1-12-8-7-9-13(2)16(12)20-18(24)14(3)25-19-21-17(22-23-19)15-10-5-4-6-11-15/h4-11,14H,1-3H3,(H,20,24)(H,21,22,23)/t14-/m1/s1
InChIKeyIZCBPOAVENQJTE-CQSZACIVSA-N
XLogP4.21
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,6-dimethylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51235703
(2S)-N-(2,6-dimethylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8954152
(2S)-N-(2-phenylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7908423
(2R)-N-(4-fluorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7556545
(2S)-N-(2-chlorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738836
(2R)-N-(3-chlorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7908329
(2S)-N-(3,5-dichlorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7908331
(2S)-N-(2-cyanophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8570428
(2S)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 7556553
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl chloride
CID 71319951
(2S)-1-(4-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7556461
(2R)-N-(2,4-dichlorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8569818

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2,6-dimethylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2R)-N-(2,6-dimethylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 8738914) is (2R)-N-(2,6-dimethylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(2,6-dimethylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(2,6-dimethylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is Cc1cccc(C)c1NC(=O)[C@@H](C)Sc1n[nH]c(-c2ccccc2)n1.
What is the InChIKey of (2R)-N-(2,6-dimethylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is IZCBPOAVENQJTE-CQSZACIVSA-N. The full InChI is InChI=1S/C19H20N4OS/c1-12-8-7-9-13(2)16(12)20-18(24)14(3)25-19-21-17(22-23-19)15-10-5-4-6-11-15/h4-11,14H,1-3H3,(H,20,24)(H,21,22,23)/t14-/m1/s1.
What are the key properties of (2R)-N-(2,6-dimethylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2R)-N-(2,6-dimethylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 352.46 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2,6-dimethylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 8738914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).