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

C21H18N4O3 — CID 2211338

IUPAC[5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)n1nc(-c2ccccc2)nc1NCc1ccco1
InChIInChI=1S/C21H18N4O3/c1-27-18-12-6-5-11-17(18)20(26)25-21(22-14-16-10-7-13-28-16)23-19(24-25)15-8-3-2-4-9-15/h2-13H,14H2,1H3,(H,22,23,24)
InChIKeyPLWSNNREGTULMR-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.85
Rot. Bonds6

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

[5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone (PubChem CID 2211338) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is [5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
PubChem CID2211338
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Name[5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)n1nc(-c2ccccc2)nc1NCc1ccco1
InChIInChI=1S/C21H18N4O3/c1-27-18-12-6-5-11-17(18)20(26)25-21(22-14-16-10-7-13-28-16)23-19(24-25)15-8-3-2-4-9-15/h2-13H,14H2,1H3,(H,22,23,24)
InChIKeyPLWSNNREGTULMR-UHFFFAOYSA-N
XLogP3.85
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone?
The IUPAC name of [5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone (CID 2211338) is [5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone.
What is the SMILES notation for [5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone?
The canonical SMILES for [5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone is COc1ccccc1C(=O)n1nc(-c2ccccc2)nc1NCc1ccco1.
What is the InChIKey of [5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone?
The InChIKey is PLWSNNREGTULMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3/c1-27-18-12-6-5-11-17(18)20(26)25-21(22-14-16-10-7-13-28-16)23-19(24-25)15-8-3-2-4-9-15/h2-13H,14H2,1H3,(H,22,23,24).
What are the key properties of [5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone?
[5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone has a molecular weight of 374.40 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 2211338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).