[3-ethoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone

C16H15N3O4 — CID 42726666

IUPAC[3-ethoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone
SMILESCCOc1nc(-c2ccc(OC)cc2)n(C(=O)c2ccco2)n1
InChIInChI=1S/C16H15N3O4/c1-3-22-16-17-14(11-6-8-12(21-2)9-7-11)19(18-16)15(20)13-5-4-10-23-13/h4-10H,3H2,1-2H3
InChIKeyVOLLTHKDZAEEGZ-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.63
Rot. Bonds5

About [3-ethoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone

[3-ethoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone (PubChem CID 42726666) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is [3-ethoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[3-ethoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone
PubChem CID42726666
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Name[3-ethoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone
SMILESCCOc1nc(-c2ccc(OC)cc2)n(C(=O)c2ccco2)n1
InChIInChI=1S/C16H15N3O4/c1-3-22-16-17-14(11-6-8-12(21-2)9-7-11)19(18-16)15(20)13-5-4-10-23-13/h4-10H,3H2,1-2H3
InChIKeyVOLLTHKDZAEEGZ-UHFFFAOYSA-N
XLogP2.63
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

furan-2-yl-(3-methoxy-5-phenyl-1,2,4-triazol-1-yl)methanone
CID 42727133
(2,4-dimethoxyphenyl)-[3-ethoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]methanone
CID 1062090
[3-butoxy-5-(3-chlorophenyl)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone
CID 3512072
[5-(4-ethylphenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone
CID 42731120
(2-bromophenyl)-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone
CID 4567184
[5-(2,4-dichlorophenyl)-3-propoxy-1,2,4-triazol-1-yl]-(furan-2-yl)methanone
CID 42726641
(4-butylphenyl)-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone
CID 3924170
3-ethoxy-1,5-bis(4-methoxyphenyl)-1,2,4-triazole
CID 10268196
1-[3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]dodecan-1-one
CID 3643520
[3-methoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-pentylphenyl)methanone
CID 42726656
[3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 4288152
furan-2-yl-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 5138150

Frequently Asked Questions

What is the IUPAC name of [3-ethoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [3-ethoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone (CID 42726666) is [3-ethoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [3-ethoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [3-ethoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone is CCOc1nc(-c2ccc(OC)cc2)n(C(=O)c2ccco2)n1.
What is the InChIKey of [3-ethoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone?
The InChIKey is VOLLTHKDZAEEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4/c1-3-22-16-17-14(11-6-8-12(21-2)9-7-11)19(18-16)15(20)13-5-4-10-23-13/h4-10H,3H2,1-2H3.
What are the key properties of [3-ethoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone?
[3-ethoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone has a molecular weight of 313.31 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 42726666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).