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

C18H14N4O2S — CID 2204898

IUPAC[5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)n1nc(-c2ccccc2)nc1NCc1ccco1
InChIInChI=1S/C18H14N4O2S/c23-17(15-9-5-11-25-15)22-18(19-12-14-8-4-10-24-14)20-16(21-22)13-6-2-1-3-7-13/h1-11H,12H2,(H,19,20,21)
InChIKeyONKBIBLRYGXZGT-UHFFFAOYSA-N
MW350.40 g/mol
LogP3.90
Rot. Bonds5

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

[5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone (PubChem CID 2204898) has the molecular formula C18H14N4O2S and a molecular weight of 350.40 g/mol. Its IUPAC name is [5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
PubChem CID2204898
Molecular FormulaC18H14N4O2S
Molecular Weight350.40 g/mol
Exact Mass350.08
IUPAC Name[5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)n1nc(-c2ccccc2)nc1NCc1ccco1
InChIInChI=1S/C18H14N4O2S/c23-17(15-9-5-11-25-15)22-18(19-12-14-8-4-10-24-14)20-16(21-22)13-6-2-1-3-7-13/h1-11H,12H2,(H,19,20,21)
InChIKeyONKBIBLRYGXZGT-UHFFFAOYSA-N
XLogP3.90
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.90
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]-thiophen-2-ylmethanone?
The IUPAC name of [5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone (CID 2204898) is [5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)n1nc(-c2ccccc2)nc1NCc1ccco1.
What is the InChIKey of [5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
The InChIKey is ONKBIBLRYGXZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2S/c23-17(15-9-5-11-25-15)22-18(19-12-14-8-4-10-24-14)20-16(21-22)13-6-2-1-3-7-13/h1-11H,12H2,(H,19,20,21).
What are the key properties of [5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
[5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone has a molecular weight of 350.40 g/mol, XLogP of 3.90, 5 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]-thiophen-2-ylmethanone is sourced from PubChem (CID 2204898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).