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

C22H21N5O2 — CID 71253575

IUPAC[5-(benzylamino)-3-(furan-2-yl)-1,2,4-triazol-1-yl]-[4-(dimethylamino)phenyl]methanone
SMILESCN(C)c1ccc(C(=O)n2nc(-c3ccco3)nc2NCc2ccccc2)cc1
InChIInChI=1S/C22H21N5O2/c1-26(2)18-12-10-17(11-13-18)21(28)27-22(23-15-16-7-4-3-5-8-16)24-20(25-27)19-9-6-14-29-19/h3-14H,15H2,1-2H3,(H,23,24,25)
InChIKeyKCAVPNLGRHHQFH-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.90
Rot. Bonds6

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

[5-(benzylamino)-3-(furan-2-yl)-1,2,4-triazol-1-yl]-[4-(dimethylamino)phenyl]methanone (PubChem CID 71253575) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is [5-(benzylamino)-3-(furan-2-yl)-1,2,4-triazol-1-yl]-[4-(dimethylamino)phenyl]methanone.

Molecular Properties

Compound Name[5-(benzylamino)-3-(furan-2-yl)-1,2,4-triazol-1-yl]-[4-(dimethylamino)phenyl]methanone
PubChem CID71253575
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name[5-(benzylamino)-3-(furan-2-yl)-1,2,4-triazol-1-yl]-[4-(dimethylamino)phenyl]methanone
SMILESCN(C)c1ccc(C(=O)n2nc(-c3ccco3)nc2NCc2ccccc2)cc1
InChIInChI=1S/C22H21N5O2/c1-26(2)18-12-10-17(11-13-18)21(28)27-22(23-15-16-7-4-3-5-8-16)24-20(25-27)19-9-6-14-29-19/h3-14H,15H2,1-2H3,(H,23,24,25)
InChIKeyKCAVPNLGRHHQFH-UHFFFAOYSA-N
XLogP3.90
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[5-[[4-(dimethylamino)phenyl]methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-nitrophenyl)methanone
CID 46263862
[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone
CID 3881211
cyclopropyl-[5-[[4-(dimethylamino)phenyl]methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone
CID 23612739
[3-(furan-2-yl)-5-(pyridin-3-ylmethylamino)-1,2,4-triazol-1-yl]-phenylmethanone
CID 53491871
[5-(benzylamino)-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3-fluorophenyl)methanone
CID 71253318
(4-fluorophenyl)-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]methanone
CID 23612669
(4-chlorophenyl)-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]methanone
CID 23612670
(4-chlorophenyl)-[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]methanone
CID 3881209
(4-tert-butylphenyl)-[5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone
CID 3968343
[5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone
CID 3911196
(4-tert-butylphenyl)-[5-[(3-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone
CID 23612807
[5-[[4-(dimethylamino)phenyl]methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone
CID 5126555

Frequently Asked Questions

What is the IUPAC name of [5-(benzylamino)-3-(furan-2-yl)-1,2,4-triazol-1-yl]-[4-(dimethylamino)phenyl]methanone?
The IUPAC name of [5-(benzylamino)-3-(furan-2-yl)-1,2,4-triazol-1-yl]-[4-(dimethylamino)phenyl]methanone (CID 71253575) is [5-(benzylamino)-3-(furan-2-yl)-1,2,4-triazol-1-yl]-[4-(dimethylamino)phenyl]methanone.
What is the SMILES notation for [5-(benzylamino)-3-(furan-2-yl)-1,2,4-triazol-1-yl]-[4-(dimethylamino)phenyl]methanone?
The canonical SMILES for [5-(benzylamino)-3-(furan-2-yl)-1,2,4-triazol-1-yl]-[4-(dimethylamino)phenyl]methanone is CN(C)c1ccc(C(=O)n2nc(-c3ccco3)nc2NCc2ccccc2)cc1.
What is the InChIKey of [5-(benzylamino)-3-(furan-2-yl)-1,2,4-triazol-1-yl]-[4-(dimethylamino)phenyl]methanone?
The InChIKey is KCAVPNLGRHHQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-26(2)18-12-10-17(11-13-18)21(28)27-22(23-15-16-7-4-3-5-8-16)24-20(25-27)19-9-6-14-29-19/h3-14H,15H2,1-2H3,(H,23,24,25).
What are the key properties of [5-(benzylamino)-3-(furan-2-yl)-1,2,4-triazol-1-yl]-[4-(dimethylamino)phenyl]methanone?
[5-(benzylamino)-3-(furan-2-yl)-1,2,4-triazol-1-yl]-[4-(dimethylamino)phenyl]methanone has a molecular weight of 387.44 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(benzylamino)-3-(furan-2-yl)-1,2,4-triazol-1-yl]-[4-(dimethylamino)phenyl]methanone is sourced from PubChem (CID 71253575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).