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

C16H16N4O3S — CID 42166338

IUPACN-[[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]furan-3-carboxamide
SMILESCOc1ccc(-n2c(CNC(=O)c3ccoc3)nnc2SC)cc1
InChIInChI=1S/C16H16N4O3S/c1-22-13-5-3-12(4-6-13)20-14(18-19-16(20)24-2)9-17-15(21)11-7-8-23-10-11/h3-8,10H,9H2,1-2H3,(H,17,21)
InChIKeyZQHQKVHJKQHUBB-UHFFFAOYSA-N
MW344.40 g/mol
LogP2.52
Rot. Bonds6

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

N-[[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]furan-3-carboxamide (PubChem CID 42166338) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is N-[[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]furan-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]furan-3-carboxamide
PubChem CID42166338
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC NameN-[[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]furan-3-carboxamide
SMILESCOc1ccc(-n2c(CNC(=O)c3ccoc3)nnc2SC)cc1
InChIInChI=1S/C16H16N4O3S/c1-22-13-5-3-12(4-6-13)20-14(18-19-16(20)24-2)9-17-15(21)11-7-8-23-10-11/h3-8,10H,9H2,1-2H3,(H,17,21)
InChIKeyZQHQKVHJKQHUBB-UHFFFAOYSA-N
XLogP2.52
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[5-ethylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 3673164
N-[[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]oxolane-2-carboxamide
CID 45228553
N-[[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-thiophen-3-ylacetamide
CID 25465037
N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 5048756
4-methoxy-N-[[5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 3398347
N-[[4-(2,3-dimethylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 7085582
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 44914340
N-[[4-(3-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
CID 7085572
N-[[4-(4-bromophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-4-butoxybenzamide
CID 40826916
N-[[5-(2-chloroprop-2-enylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-(trifluoromethyl)benzamide
CID 26333447
4-methoxy-N-[[4-phenyl-5-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 44914338
N-[[4-(4-ethoxyphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 40998947

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]furan-3-carboxamide?
The IUPAC name of N-[[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]furan-3-carboxamide (CID 42166338) is N-[[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]furan-3-carboxamide.
What is the SMILES notation for N-[[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]furan-3-carboxamide?
The canonical SMILES for N-[[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]furan-3-carboxamide is COc1ccc(-n2c(CNC(=O)c3ccoc3)nnc2SC)cc1.
What is the InChIKey of N-[[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]furan-3-carboxamide?
The InChIKey is ZQHQKVHJKQHUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-22-13-5-3-12(4-6-13)20-14(18-19-16(20)24-2)9-17-15(21)11-7-8-23-10-11/h3-8,10H,9H2,1-2H3,(H,17,21).
What are the key properties of N-[[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]furan-3-carboxamide?
N-[[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]furan-3-carboxamide has a molecular weight of 344.40 g/mol, XLogP of 2.52, 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]furan-3-carboxamide is sourced from PubChem (CID 42166338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).