1-[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]-2-phenylethanone

C20H16N4O2 — CID 176556149

IUPAC1-[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)c1nnc(-c2ccccn2)n1Cc1ccco1
InChIInChI=1S/C20H16N4O2/c25-18(13-15-7-2-1-3-8-15)20-23-22-19(17-10-4-5-11-21-17)24(20)14-16-9-6-12-26-16/h1-12H,13-14H2
InChIKeyDVVQMSNIUXGLAM-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.41
Rot. Bonds6

About 1-[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]-2-phenylethanone

1-[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]-2-phenylethanone (PubChem CID 176556149) has the molecular formula C20H16N4O2 and a molecular weight of 344.37 g/mol. Its IUPAC name is 1-[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]-2-phenylethanone
PubChem CID176556149
Molecular FormulaC20H16N4O2
Molecular Weight344.37 g/mol
Exact Mass344.13
IUPAC Name1-[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)c1nnc(-c2ccccn2)n1Cc1ccco1
InChIInChI=1S/C20H16N4O2/c25-18(13-15-7-2-1-3-8-15)20-23-22-19(17-10-4-5-11-21-17)24(20)14-16-9-6-12-26-16/h1-12H,13-14H2
InChIKeyDVVQMSNIUXGLAM-UHFFFAOYSA-N
XLogP3.41
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]-2-phenylethanone?
The IUPAC name of 1-[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]-2-phenylethanone (CID 176556149) is 1-[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]-2-phenylethanone.
What is the SMILES notation for 1-[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]-2-phenylethanone?
The canonical SMILES for 1-[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]-2-phenylethanone is O=C(Cc1ccccc1)c1nnc(-c2ccccn2)n1Cc1ccco1.
What is the InChIKey of 1-[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]-2-phenylethanone?
The InChIKey is DVVQMSNIUXGLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2/c25-18(13-15-7-2-1-3-8-15)20-23-22-19(17-10-4-5-11-21-17)24(20)14-16-9-6-12-26-16/h1-12H,13-14H2.
What are the key properties of 1-[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]-2-phenylethanone?
1-[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]-2-phenylethanone has a molecular weight of 344.37 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]-2-phenylethanone is sourced from PubChem (CID 176556149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).