(2R)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide

C19H20N4O2S — CID 7896650

IUPAC(2R)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide
SMILESCOc1ccc(-c2nc(S[C@H](C)C(=O)N(C)c3ccccc3)n[nH]2)cc1
InChIInChI=1S/C19H20N4O2S/c1-13(18(24)23(2)15-7-5-4-6-8-15)26-19-20-17(21-22-19)14-9-11-16(25-3)12-10-14/h4-13H,1-3H3,(H,20,21,22)/t13-/m1/s1
InChIKeySFVSUAQFRBHDOB-CYBMUJFWSA-N
MW368.46 g/mol
LogP3.62
Rot. Bonds6

About (2R)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide

(2R)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide (PubChem CID 7896650) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is (2R)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide
PubChem CID7896650
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name(2R)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide
SMILESCOc1ccc(-c2nc(S[C@H](C)C(=O)N(C)c3ccccc3)n[nH]2)cc1
InChIInChI=1S/C19H20N4O2S/c1-13(18(24)23(2)15-7-5-4-6-8-15)26-19-20-17(21-22-19)14-9-11-16(25-3)12-10-14/h4-13H,1-3H3,(H,20,21,22)/t13-/m1/s1
InChIKeySFVSUAQFRBHDOB-CYBMUJFWSA-N
XLogP3.62
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 7716064
(2S)-N-methyl-N-phenyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7857176
3-benzhydrylsulfanyl-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 7906363
(2S)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
CID 8986333
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide
CID 9458841
(2R)-N-(2-methoxyethyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8986152
(2R)-1-(4-tert-butylphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7906381
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl chloride
CID 71319951
(2S)-N-cyclohexyl-N-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7908432
(2R)-1-(4-ethylphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7896635
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7896606
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 46623615

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide?
The IUPAC name of (2R)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide (CID 7896650) is (2R)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide?
The canonical SMILES for (2R)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide is COc1ccc(-c2nc(S[C@H](C)C(=O)N(C)c3ccccc3)n[nH]2)cc1.
What is the InChIKey of (2R)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide?
The InChIKey is SFVSUAQFRBHDOB-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-13(18(24)23(2)15-7-5-4-6-8-15)26-19-20-17(21-22-19)14-9-11-16(25-3)12-10-14/h4-13H,1-3H3,(H,20,21,22)/t13-/m1/s1.
What are the key properties of (2R)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide?
(2R)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide has a molecular weight of 368.46 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide is sourced from PubChem (CID 7896650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).