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

C21H17ClN4O3 — CID 1296134

IUPAC[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)n2nc(-c3ccc(Cl)cc3)nc2NCc2ccco2)cc1
InChIInChI=1S/C21H17ClN4O3/c1-28-17-10-6-15(7-11-17)20(27)26-21(23-13-18-3-2-12-29-18)24-19(25-26)14-4-8-16(22)9-5-14/h2-12H,13H2,1H3,(H,23,24,25)
InChIKeyILEQQJSAMBYGSJ-UHFFFAOYSA-N
MW408.85 g/mol
LogP4.50
Rot. Bonds6

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

[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone (PubChem CID 1296134) has the molecular formula C21H17ClN4O3 and a molecular weight of 408.85 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone
PubChem CID1296134
Molecular FormulaC21H17ClN4O3
Molecular Weight408.85 g/mol
Exact Mass408.10
IUPAC Name[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)n2nc(-c3ccc(Cl)cc3)nc2NCc2ccco2)cc1
InChIInChI=1S/C21H17ClN4O3/c1-28-17-10-6-15(7-11-17)20(27)26-21(23-13-18-3-2-12-29-18)24-19(25-26)14-4-8-16(22)9-5-14/h2-12H,13H2,1H3,(H,23,24,25)
InChIKeyILEQQJSAMBYGSJ-UHFFFAOYSA-N
XLogP4.50
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.85
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone with MolForge

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Related Compounds

N-(2-furylmethyl)-1-(2-methoxybenzoyl)-3-phenyl-1H-1,2,4-triazol-5-amine
CID 2211338
(5-Amino-3-furan-2-yl-[1,2,4]triazol-1-yl)-(4-methoxy-phenyl)-methanone
CID 1084416
1-(4-fluorobenzoyl)-N-(2-furylmethyl)-3-phenyl-1H-1,2,4-triazol-5-amine
CID 1298375
(5-Amino-3-furan-2-yl-[1,2,4]triazol-1-yl)-phenyl-methanone
CID 828588
N-Benzyl-3-(furan-2-YL)-1-(3-methylbenzoyl)-1H-1,2,4-triazol-5-amine
CID 4210923
1-[3-(Furan-2-YL)-5-{[(4-methoxyphenyl)methyl]amino}-1H-1,2,4-triazol-1-YL]-3-methylbutan-1-one
CID 4666881
1-(4-Chlorobenzoyl)-N-[(furan-2-YL)methyl]-3-phenyl-1H-1,2,4-triazol-5-amine
CID 15991334
4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethoxy]-N-hydroxybenzamide
CID 151466390
1-(2-chlorobenzoyl)-3-(2-furyl)-1H-1,2,4-triazol-5-ylamine
CID 828593
1-acetyl-3-(4-chlorophenyl)-N-(2-furylmethyl)-1H-1,2,4-triazol-5-amine
CID 978049
3-(4-chlorophenyl)-1-(4-fluorobenzoyl)-N-(2-furylmethyl)-1H-1,2,4-triazol-5-amine
CID 1294861
3-(4-chlorophenyl)-N-(2-furylmethyl)-1-[(4-methoxyphenyl)acetyl]-1H-1,2,4-triazol-5-amine
CID 2205117

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone (CID 1296134) is [3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)n2nc(-c3ccc(Cl)cc3)nc2NCc2ccco2)cc1.
What is the InChIKey of [3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone?
The InChIKey is ILEQQJSAMBYGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O3/c1-28-17-10-6-15(7-11-17)20(27)26-21(23-13-18-3-2-12-29-18)24-19(25-26)14-4-8-16(22)9-5-14/h2-12H,13H2,1H3,(H,23,24,25).
What are the key properties of [3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone?
[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone has a molecular weight of 408.85 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 1296134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).