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

C17H22N4O3S — CID 1162739

IUPACN-(2-methoxyphenyl)-2-[[5-methyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1NC(=O)CSc1nnc(C)n1C[C@@H]1CCCO1
InChIInChI=1S/C17H22N4O3S/c1-12-19-20-17(21(12)10-13-6-5-9-24-13)25-11-16(22)18-14-7-3-4-8-15(14)23-2/h3-4,7-8,13H,5-6,9-11H2,1-2H3,(H,18,22)/t13-/m0/s1
InChIKeyMRYVIZDTGBNEKY-ZDUSSCGKSA-N
MW362.46 g/mol
LogP2.50
Rot. Bonds7

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

N-(2-methoxyphenyl)-2-[[5-methyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1162739) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-2-[[5-methyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-2-[[5-methyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1162739
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC NameN-(2-methoxyphenyl)-2-[[5-methyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1NC(=O)CSc1nnc(C)n1C[C@@H]1CCCO1
InChIInChI=1S/C17H22N4O3S/c1-12-19-20-17(21(12)10-13-6-5-9-24-13)25-11-16(22)18-14-7-3-4-8-15(14)23-2/h3-4,7-8,13H,5-6,9-11H2,1-2H3,(H,18,22)/t13-/m0/s1
InChIKeyMRYVIZDTGBNEKY-ZDUSSCGKSA-N
XLogP2.50
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,5-dimethoxyphenyl)-2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3212476
N-(2-methoxyphenyl)-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1156660
N-(2-chlorophenyl)-2-[[5-methyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1162749
2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 3504498
N-(2-methoxyphenyl)-2-[1-[[(2R)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylacetamide
CID 1169936
N-(2-methoxyphenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide
CID 3168723
N-(2-methoxyphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 3145208
2-[[5-methyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 864515
methyl 2-[[2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 41152547
N-(2-methoxyphenyl)-2-[[7-oxo-8-[[(2S)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide
CID 93072047
N-(2,5-dimethoxyphenyl)-2-[[5-ethyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19716242
N-(2,4-dimethoxyphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 996688

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-2-[[5-methyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-methoxyphenyl)-2-[[5-methyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1162739) is N-(2-methoxyphenyl)-2-[[5-methyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-methoxyphenyl)-2-[[5-methyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-methoxyphenyl)-2-[[5-methyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccccc1NC(=O)CSc1nnc(C)n1C[C@@H]1CCCO1.
What is the InChIKey of N-(2-methoxyphenyl)-2-[[5-methyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is MRYVIZDTGBNEKY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-12-19-20-17(21(12)10-13-6-5-9-24-13)25-11-16(22)18-14-7-3-4-8-15(14)23-2/h3-4,7-8,13H,5-6,9-11H2,1-2H3,(H,18,22)/t13-/m0/s1.
What are the key properties of N-(2-methoxyphenyl)-2-[[5-methyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-methoxyphenyl)-2-[[5-methyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 362.46 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-2-[[5-methyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1162739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).