(2-fluorophenyl)-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]methanone

C21H17FN4O2 — CID 23612672

IUPAC(2-fluorophenyl)-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]methanone
SMILESCc1ccc(CNc2nc(-c3ccco3)nn2C(=O)c2ccccc2F)cc1
InChIInChI=1S/C21H17FN4O2/c1-14-8-10-15(11-9-14)13-23-21-24-19(18-7-4-12-28-18)25-26(21)20(27)16-5-2-3-6-17(16)22/h2-12H,13H2,1H3,(H,23,24,25)
InChIKeyKCZBMOKALPJZCD-UHFFFAOYSA-N
MW376.39 g/mol
LogP4.29
Rot. Bonds5

About (2-fluorophenyl)-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]methanone

(2-fluorophenyl)-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]methanone (PubChem CID 23612672) has the molecular formula C21H17FN4O2 and a molecular weight of 376.39 g/mol. Its IUPAC name is (2-fluorophenyl)-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]methanone.

Molecular Properties

Compound Name(2-fluorophenyl)-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]methanone
PubChem CID23612672
Molecular FormulaC21H17FN4O2
Molecular Weight376.39 g/mol
Exact Mass376.13
IUPAC Name(2-fluorophenyl)-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]methanone
SMILESCc1ccc(CNc2nc(-c3ccco3)nn2C(=O)c2ccccc2F)cc1
InChIInChI=1S/C21H17FN4O2/c1-14-8-10-15(11-9-14)13-23-21-24-19(18-7-4-12-28-18)25-26(21)20(27)16-5-2-3-6-17(16)22/h2-12H,13H2,1H3,(H,23,24,25)
InChIKeyKCZBMOKALPJZCD-UHFFFAOYSA-N
XLogP4.29
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(2-chlorophenyl)-[5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone
CID 4637248
1-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]-2-methylpropan-1-one
CID 23612661
cyclopropyl-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]methanone
CID 46263807
[5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone
CID 4686445
[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone
CID 3881211
[5-(benzylamino)-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3-fluorophenyl)methanone
CID 71253318
[5-[(4-bromophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone
CID 23612849
[5-[(3,4-dimethoxyphenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone
CID 46263842
[5-[(2-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone
CID 5160271
(4-tert-butylphenyl)-[5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone
CID 3968343

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]methanone?
The IUPAC name of (2-fluorophenyl)-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]methanone (CID 23612672) is (2-fluorophenyl)-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]methanone.
What is the SMILES notation for (2-fluorophenyl)-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]methanone?
The canonical SMILES for (2-fluorophenyl)-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]methanone is Cc1ccc(CNc2nc(-c3ccco3)nn2C(=O)c2ccccc2F)cc1.
What is the InChIKey of (2-fluorophenyl)-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]methanone?
The InChIKey is KCZBMOKALPJZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O2/c1-14-8-10-15(11-9-14)13-23-21-24-19(18-7-4-12-28-18)25-26(21)20(27)16-5-2-3-6-17(16)22/h2-12H,13H2,1H3,(H,23,24,25).
What are the key properties of (2-fluorophenyl)-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]methanone?
(2-fluorophenyl)-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]methanone has a molecular weight of 376.39 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]methanone is sourced from PubChem (CID 23612672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).