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

C21H17FN4O2S — CID 2971989

IUPAC(4-fluorophenyl)-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
SMILESCOc1ccc(-c2nc(NCc3cccs3)n(C(=O)c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C21H17FN4O2S/c1-28-17-10-6-14(7-11-17)19-24-21(23-13-18-3-2-12-29-18)26(25-19)20(27)15-4-8-16(22)9-5-15/h2-12H,13H2,1H3,(H,23,24,25)
InChIKeyHGIZQMYMFHUDRR-UHFFFAOYSA-N
MW408.46 g/mol
LogP4.45
Rot. Bonds6

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

(4-fluorophenyl)-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone (PubChem CID 2971989) has the molecular formula C21H17FN4O2S and a molecular weight of 408.46 g/mol. Its IUPAC name is (4-fluorophenyl)-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
PubChem CID2971989
Molecular FormulaC21H17FN4O2S
Molecular Weight408.46 g/mol
Exact Mass408.11
IUPAC Name(4-fluorophenyl)-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
SMILESCOc1ccc(-c2nc(NCc3cccs3)n(C(=O)c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C21H17FN4O2S/c1-28-17-10-6-14(7-11-17)19-24-21(23-13-18-3-2-12-29-18)26(25-19)20(27)15-4-8-16(22)9-5-15/h2-12H,13H2,1H3,(H,23,24,25)
InChIKeyHGIZQMYMFHUDRR-UHFFFAOYSA-N
XLogP4.45
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(4-chlorophenyl)-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 3938972
(3-methoxyphenyl)-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 4010869
furan-2-yl-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 5138150
(4-fluorophenyl)-[5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]methanone
CID 1294985
[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-phenylmethanone
CID 3570564
(2-methoxyphenyl)-[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 3882534
[5-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone
CID 5125641
(2,4-dichlorophenyl)-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 5040545
phenyl-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 2973632
[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone
CID 3377902
[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
CID 2975793
(2-methylphenyl)-[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 3374562

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone (CID 2971989) is (4-fluorophenyl)-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone is COc1ccc(-c2nc(NCc3cccs3)n(C(=O)c3ccc(F)cc3)n2)cc1.
What is the InChIKey of (4-fluorophenyl)-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone?
The InChIKey is HGIZQMYMFHUDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O2S/c1-28-17-10-6-14(7-11-17)19-24-21(23-13-18-3-2-12-29-18)26(25-19)20(27)15-4-8-16(22)9-5-15/h2-12H,13H2,1H3,(H,23,24,25).
What are the key properties of (4-fluorophenyl)-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone?
(4-fluorophenyl)-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone has a molecular weight of 408.46 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone is sourced from PubChem (CID 2971989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).