2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide

C16H22N4O3S — CID 7897464

IUPAC2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide
SMILESCOC[C@H](C)NC(=O)CSc1nnc(-c2ccc(OC)cc2)n1C
InChIInChI=1S/C16H22N4O3S/c1-11(9-22-3)17-14(21)10-24-16-19-18-15(20(16)2)12-5-7-13(23-4)8-6-12/h5-8,11H,9-10H2,1-4H3,(H,17,21)/t11-/m0/s1
InChIKeyYFBSUTVXLLDNAY-NSHDSACASA-N
MW350.44 g/mol
LogP1.73
Rot. Bonds8

About 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide

2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide (PubChem CID 7897464) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide.

Molecular Properties

Compound Name2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide
PubChem CID7897464
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC Name2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide
SMILESCOC[C@H](C)NC(=O)CSc1nnc(-c2ccc(OC)cc2)n1C
InChIInChI=1S/C16H22N4O3S/c1-11(9-22-3)17-14(21)10-24-16-19-18-15(20(16)2)12-5-7-13(23-4)8-6-12/h5-8,11H,9-10H2,1-4H3,(H,17,21)/t11-/m0/s1
InChIKeyYFBSUTVXLLDNAY-NSHDSACASA-N
XLogP1.73
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide
CID 7857578
N-[[(2S)-butan-2-yl]carbamoyl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7813046
2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 7906271
2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 7870077
2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 30735800
N-[(2S)-1-methoxypropan-2-yl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7897708
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 7274716
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-butan-2-yl]acetamide
CID 2524759
N-(4-acetamidophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7813065
2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide
CID 18079390
2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 7870098
N-(2,6-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1015135

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide?
The IUPAC name of 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide (CID 7897464) is 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide.
What is the SMILES notation for 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide?
The canonical SMILES for 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide is COC[C@H](C)NC(=O)CSc1nnc(-c2ccc(OC)cc2)n1C.
What is the InChIKey of 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide?
The InChIKey is YFBSUTVXLLDNAY-NSHDSACASA-N. The full InChI is InChI=1S/C16H22N4O3S/c1-11(9-22-3)17-14(21)10-24-16-19-18-15(20(16)2)12-5-7-13(23-4)8-6-12/h5-8,11H,9-10H2,1-4H3,(H,17,21)/t11-/m0/s1.
What are the key properties of 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide?
2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide has a molecular weight of 350.44 g/mol, XLogP of 1.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide is sourced from PubChem (CID 7897464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).