cyclopropyl-[5-[[4-(dimethylamino)phenyl]methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone

C19H21N5O2 — CID 23612739

IUPACcyclopropyl-[5-[[4-(dimethylamino)phenyl]methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone
SMILESCN(C)c1ccc(CNc2nc(-c3ccco3)nn2C(=O)C2CC2)cc1
InChIInChI=1S/C19H21N5O2/c1-23(2)15-9-5-13(6-10-15)12-20-19-21-17(16-4-3-11-26-16)22-24(19)18(25)14-7-8-14/h3-6,9-11,14H,7-8,12H2,1-2H3,(H,20,21,22)
InChIKeyALXSSQARZGKLBT-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.27
Rot. Bonds6

About cyclopropyl-[5-[[4-(dimethylamino)phenyl]methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone

cyclopropyl-[5-[[4-(dimethylamino)phenyl]methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone (PubChem CID 23612739) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is cyclopropyl-[5-[[4-(dimethylamino)phenyl]methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[5-[[4-(dimethylamino)phenyl]methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone
PubChem CID23612739
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Namecyclopropyl-[5-[[4-(dimethylamino)phenyl]methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone
SMILESCN(C)c1ccc(CNc2nc(-c3ccco3)nn2C(=O)C2CC2)cc1
InChIInChI=1S/C19H21N5O2/c1-23(2)15-9-5-13(6-10-15)12-20-19-21-17(16-4-3-11-26-16)22-24(19)18(25)14-7-8-14/h3-6,9-11,14H,7-8,12H2,1-2H3,(H,20,21,22)
InChIKeyALXSSQARZGKLBT-UHFFFAOYSA-N
XLogP3.27
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[5-[[4-(dimethylamino)phenyl]methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone?
The IUPAC name of cyclopropyl-[5-[[4-(dimethylamino)phenyl]methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone (CID 23612739) is cyclopropyl-[5-[[4-(dimethylamino)phenyl]methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[5-[[4-(dimethylamino)phenyl]methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone?
The canonical SMILES for cyclopropyl-[5-[[4-(dimethylamino)phenyl]methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone is CN(C)c1ccc(CNc2nc(-c3ccco3)nn2C(=O)C2CC2)cc1.
What is the InChIKey of cyclopropyl-[5-[[4-(dimethylamino)phenyl]methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone?
The InChIKey is ALXSSQARZGKLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-23(2)15-9-5-13(6-10-15)12-20-19-21-17(16-4-3-11-26-16)22-24(19)18(25)14-7-8-14/h3-6,9-11,14H,7-8,12H2,1-2H3,(H,20,21,22).
What are the key properties of cyclopropyl-[5-[[4-(dimethylamino)phenyl]methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone?
cyclopropyl-[5-[[4-(dimethylamino)phenyl]methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone has a molecular weight of 351.41 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[5-[[4-(dimethylamino)phenyl]methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone is sourced from PubChem (CID 23612739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).