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

C23H19FN4O2 — CID 1294985

IUPAC(4-fluorophenyl)-[5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]methanone
SMILESCOc1ccc(CNc2nc(-c3ccccc3)nn2C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H19FN4O2/c1-30-20-13-7-16(8-14-20)15-25-23-26-21(17-5-3-2-4-6-17)27-28(23)22(29)18-9-11-19(24)12-10-18/h2-14H,15H2,1H3,(H,25,26,27)
InChIKeyBWMWSXTUOGEBQK-UHFFFAOYSA-N
MW402.43 g/mol
LogP4.39
Rot. Bonds6

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

(4-fluorophenyl)-[5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]methanone (PubChem CID 1294985) has the molecular formula C23H19FN4O2 and a molecular weight of 402.43 g/mol. Its IUPAC name is (4-fluorophenyl)-[5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]methanone
PubChem CID1294985
Molecular FormulaC23H19FN4O2
Molecular Weight402.43 g/mol
Exact Mass402.15
IUPAC Name(4-fluorophenyl)-[5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]methanone
SMILESCOc1ccc(CNc2nc(-c3ccccc3)nn2C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H19FN4O2/c1-30-20-13-7-16(8-14-20)15-25-23-26-21(17-5-3-2-4-6-17)27-28(23)22(29)18-9-11-19(24)12-10-18/h2-14H,15H2,1H3,(H,25,26,27)
InChIKeyBWMWSXTUOGEBQK-UHFFFAOYSA-N
XLogP4.39
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[5-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone
CID 5125641
[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
CID 2975793
[5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone
CID 4041763
[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-pyridin-2-ylmethanone
CID 4560258
1-[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-phenoxyethanone
CID 3963784
(2-chlorophenyl)-[5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]methanone
CID 22332241
(2-methoxyphenyl)-[3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]methanone
CID 4029846
(4-fluorophenyl)-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 2971989
[5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone
CID 2972630
1-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]propan-1-one
CID 22332243
[3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
CID 22332266
[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone
CID 3881211

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]methanone (CID 1294985) is (4-fluorophenyl)-[5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]methanone is COc1ccc(CNc2nc(-c3ccccc3)nn2C(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of (4-fluorophenyl)-[5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]methanone?
The InChIKey is BWMWSXTUOGEBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O2/c1-30-20-13-7-16(8-14-20)15-25-23-26-21(17-5-3-2-4-6-17)27-28(23)22(29)18-9-11-19(24)12-10-18/h2-14H,15H2,1H3,(H,25,26,27).
What are the key properties of (4-fluorophenyl)-[5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]methanone?
(4-fluorophenyl)-[5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]methanone has a molecular weight of 402.43 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]methanone is sourced from PubChem (CID 1294985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).