N-[[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]oxolane-2-carboxamide

C16H20N4O3S — CID 45228553

IUPACN-[[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]oxolane-2-carboxamide
SMILESCOc1ccc(-n2c(CNC(=O)C3CCCO3)nnc2SC)cc1
InChIInChI=1S/C16H20N4O3S/c1-22-12-7-5-11(6-8-12)20-14(18-19-16(20)24-2)10-17-15(21)13-4-3-9-23-13/h5-8,13H,3-4,9-10H2,1-2H3,(H,17,21)
InChIKeyJGIVJEROYJKFJT-UHFFFAOYSA-N
MW348.43 g/mol
LogP1.79
Rot. Bonds6

About N-[[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]oxolane-2-carboxamide

N-[[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]oxolane-2-carboxamide (PubChem CID 45228553) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is N-[[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]oxolane-2-carboxamide
PubChem CID45228553
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC NameN-[[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]oxolane-2-carboxamide
SMILESCOc1ccc(-n2c(CNC(=O)C3CCCO3)nnc2SC)cc1
InChIInChI=1S/C16H20N4O3S/c1-22-12-7-5-11(6-8-12)20-14(18-19-16(20)24-2)10-17-15(21)13-4-3-9-23-13/h5-8,13H,3-4,9-10H2,1-2H3,(H,17,21)
InChIKeyJGIVJEROYJKFJT-UHFFFAOYSA-N
XLogP1.79
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]furan-3-carboxamide
CID 42166338
(2S)-N-[[4-(3-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]oxolane-2-carboxamide
CID 42166133
N-[[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-thiophen-3-ylacetamide
CID 25465037
N-[[5-ethylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 3673164
(4R)-N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide
CID 25293273
N-[2-(4-methoxyphenyl)-2-methylpropyl]oxolane-2-carboxamide
CID 47472788
N-[[5-(cyclohexylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
CID 42430885
[4-(4-methoxyphenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 126433625
2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 5309721
N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]acetamide
CID 42472942
N-[[4-(2,3-dimethylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 7085582
4-methoxy-N-[[5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 3398347

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]oxolane-2-carboxamide?
The IUPAC name of N-[[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]oxolane-2-carboxamide (CID 45228553) is N-[[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]oxolane-2-carboxamide?
The canonical SMILES for N-[[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]oxolane-2-carboxamide is COc1ccc(-n2c(CNC(=O)C3CCCO3)nnc2SC)cc1.
What is the InChIKey of N-[[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]oxolane-2-carboxamide?
The InChIKey is JGIVJEROYJKFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-22-12-7-5-11(6-8-12)20-14(18-19-16(20)24-2)10-17-15(21)13-4-3-9-23-13/h5-8,13H,3-4,9-10H2,1-2H3,(H,17,21).
What are the key properties of N-[[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]oxolane-2-carboxamide?
N-[[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]oxolane-2-carboxamide has a molecular weight of 348.43 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]oxolane-2-carboxamide is sourced from PubChem (CID 45228553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).