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

C19H20N4O4S — CID 17019205

IUPACN-[[4-ethyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
SMILESCCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)c1cccc(OC)c1
InChIInChI=1S/C19H20N4O4S/c1-3-23-17(11-20-18(25)16-8-5-9-27-16)21-22-19(23)28-12-15(24)13-6-4-7-14(10-13)26-2/h4-10H,3,11-12H2,1-2H3,(H,20,25)
InChIKeyYNUNCHUNUNHCCA-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.80
Rot. Bonds9

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

N-[[4-ethyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (PubChem CID 17019205) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is N-[[4-ethyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[4-ethyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
PubChem CID17019205
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC NameN-[[4-ethyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
SMILESCCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)c1cccc(OC)c1
InChIInChI=1S/C19H20N4O4S/c1-3-23-17(11-20-18(25)16-8-5-9-27-16)21-22-19(23)28-12-15(24)13-6-4-7-14(10-13)26-2/h4-10H,3,11-12H2,1-2H3,(H,20,25)
InChIKeyYNUNCHUNUNHCCA-UHFFFAOYSA-N
XLogP2.80
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[[4-ethyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide with MolForge

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Related Compounds

N-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 3891187
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 4537971
N-[[5-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 6495379
N-[[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 6495386
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methoxyphenyl)ethanone
CID 18085579
N-[[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 6495373
propan-2-yl 4-chloro-3-[[2-[[4-ethyl-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3516057
N-[[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 126361735
2-[[5-[(furan-2-carbonylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 71945395
N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 4618864
3-methoxy-N-[[4-(3-methylphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 23763963
2-bromo-N-[[4-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2220029

Frequently Asked Questions

What is the IUPAC name of N-[[4-ethyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The IUPAC name of N-[[4-ethyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (CID 17019205) is N-[[4-ethyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for N-[[4-ethyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The canonical SMILES for N-[[4-ethyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)c1cccc(OC)c1.
What is the InChIKey of N-[[4-ethyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The InChIKey is YNUNCHUNUNHCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-3-23-17(11-20-18(25)16-8-5-9-27-16)21-22-19(23)28-12-15(24)13-6-4-7-14(10-13)26-2/h4-10H,3,11-12H2,1-2H3,(H,20,25).
What are the key properties of N-[[4-ethyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
N-[[4-ethyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide has a molecular weight of 400.46 g/mol, XLogP of 2.80, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-ethyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 17019205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).