1-[[5-[5-(7-ethoxynaphthalen-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

C21H19N3O3S — CID 126610065

IUPAC1-[[5-[5-(7-ethoxynaphthalen-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCCOc1ccc2ccc(-c3ccc(-c4nc(SCC(C)=O)n[nH]4)o3)cc2c1
InChIInChI=1S/C21H19N3O3S/c1-3-26-17-7-6-14-4-5-15(10-16(14)11-17)18-8-9-19(27-18)20-22-21(24-23-20)28-12-13(2)25/h4-11H,3,12H2,1-2H3,(H,22,23,24)
InChIKeyCOYGHZGUCIBWGM-UHFFFAOYSA-N
MW393.47 g/mol
LogP4.96
Rot. Bonds7

About 1-[[5-[5-(7-ethoxynaphthalen-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

1-[[5-[5-(7-ethoxynaphthalen-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (PubChem CID 126610065) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 1-[[5-[5-(7-ethoxynaphthalen-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[[5-[5-(7-ethoxynaphthalen-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
PubChem CID126610065
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name1-[[5-[5-(7-ethoxynaphthalen-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCCOc1ccc2ccc(-c3ccc(-c4nc(SCC(C)=O)n[nH]4)o3)cc2c1
InChIInChI=1S/C21H19N3O3S/c1-3-26-17-7-6-14-4-5-15(10-16(14)11-17)18-8-9-19(27-18)20-22-21(24-23-20)28-12-13(2)25/h4-11H,3,12H2,1-2H3,(H,22,23,24)
InChIKeyCOYGHZGUCIBWGM-UHFFFAOYSA-N
XLogP4.96
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[5-[5-(7-ethoxynaphthalen-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one with MolForge

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Related Compounds

1-[[5-[5-(4-methoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 123215802
1-[[5-[5-(1-benzothiophen-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610036
1-[[5-[5-(6-chloro-3-pyridinyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610020
2-[[5-[5-(4-methoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118480063
4-[[3-[5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]phenoxy]methyl]benzonitrile
CID 126610032
1-[[5-[2-hydroxy-5-(6-methoxynaphthalen-2-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 137141185
2-[[5-[5-(4-methoxy-3-methylphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 123258149
1-(3,5-dimethylphenyl)-3-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 58478405
5-[5-(6-methoxynaphthalen-2-yl)furan-2-yl]-3-(4H-triazol-5-ylmethylsulfanyl)-1H-1,2,4-triazole
CID 160939642
2-[[5-[5-(3,5-dichlorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118479914
1-[[5-(3,4-dihydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 137141190
2-[[5-(5-quinolin-3-ylfuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118480029

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[5-(7-ethoxynaphthalen-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The IUPAC name of 1-[[5-[5-(7-ethoxynaphthalen-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (CID 126610065) is 1-[[5-[5-(7-ethoxynaphthalen-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.
What is the SMILES notation for 1-[[5-[5-(7-ethoxynaphthalen-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The canonical SMILES for 1-[[5-[5-(7-ethoxynaphthalen-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is CCOc1ccc2ccc(-c3ccc(-c4nc(SCC(C)=O)n[nH]4)o3)cc2c1.
What is the InChIKey of 1-[[5-[5-(7-ethoxynaphthalen-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The InChIKey is COYGHZGUCIBWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-3-26-17-7-6-14-4-5-15(10-16(14)11-17)18-8-9-19(27-18)20-22-21(24-23-20)28-12-13(2)25/h4-11H,3,12H2,1-2H3,(H,22,23,24).
What are the key properties of 1-[[5-[5-(7-ethoxynaphthalen-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
1-[[5-[5-(7-ethoxynaphthalen-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one has a molecular weight of 393.47 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[5-(7-ethoxynaphthalen-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is sourced from PubChem (CID 126610065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).