1-[5-[(2-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-1-one

C17H17ClN4O2 — CID 3903946

IUPAC1-[5-[(2-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-1-one
SMILESCCCC(=O)n1nc(-c2ccco2)nc1NCc1ccccc1Cl
InChIInChI=1S/C17H17ClN4O2/c1-2-6-15(23)22-17(19-11-12-7-3-4-8-13(12)18)20-16(21-22)14-9-5-10-24-14/h3-5,7-10H,2,6,11H2,1H3,(H,19,20,21)
InChIKeyKSVQOBXWFXDQSG-UHFFFAOYSA-N
MW344.80 g/mol
LogP4.24
Rot. Bonds6

About 1-[5-[(2-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-1-one

1-[5-[(2-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-1-one (PubChem CID 3903946) has the molecular formula C17H17ClN4O2 and a molecular weight of 344.80 g/mol. Its IUPAC name is 1-[5-[(2-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[5-[(2-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-1-one
PubChem CID3903946
Molecular FormulaC17H17ClN4O2
Molecular Weight344.80 g/mol
Exact Mass344.10
IUPAC Name1-[5-[(2-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-1-one
SMILESCCCC(=O)n1nc(-c2ccco2)nc1NCc1ccccc1Cl
InChIInChI=1S/C17H17ClN4O2/c1-2-6-15(23)22-17(19-11-12-7-3-4-8-13(12)18)20-16(21-22)14-9-5-10-24-14/h3-5,7-10H,2,6,11H2,1H3,(H,19,20,21)
InChIKeyKSVQOBXWFXDQSG-UHFFFAOYSA-N
XLogP4.24
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-1-one?
The IUPAC name of 1-[5-[(2-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-1-one (CID 3903946) is 1-[5-[(2-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-1-one.
What is the SMILES notation for 1-[5-[(2-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-1-one?
The canonical SMILES for 1-[5-[(2-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-1-one is CCCC(=O)n1nc(-c2ccco2)nc1NCc1ccccc1Cl.
What is the InChIKey of 1-[5-[(2-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-1-one?
The InChIKey is KSVQOBXWFXDQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O2/c1-2-6-15(23)22-17(19-11-12-7-3-4-8-13(12)18)20-16(21-22)14-9-5-10-24-14/h3-5,7-10H,2,6,11H2,1H3,(H,19,20,21).
What are the key properties of 1-[5-[(2-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-1-one?
1-[5-[(2-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-1-one has a molecular weight of 344.80 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-1-one is sourced from PubChem (CID 3903946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).