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

C21H17ClN4O3 — CID 5031107

IUPAC[5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)n1nc(-c2ccco2)nc1NCc1ccc(Cl)cc1
InChIInChI=1S/C21H17ClN4O3/c1-28-17-6-3-2-5-16(17)20(27)26-21(23-13-14-8-10-15(22)11-9-14)24-19(25-26)18-7-4-12-29-18/h2-12H,13H2,1H3,(H,23,24,25)
InChIKeyMJQQMDDMRYABJP-UHFFFAOYSA-N
MW408.85 g/mol
LogP4.50
Rot. Bonds6

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

[5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone (PubChem CID 5031107) has the molecular formula C21H17ClN4O3 and a molecular weight of 408.85 g/mol. Its IUPAC name is [5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
PubChem CID5031107
Molecular FormulaC21H17ClN4O3
Molecular Weight408.85 g/mol
Exact Mass408.10
IUPAC Name[5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)n1nc(-c2ccco2)nc1NCc1ccc(Cl)cc1
InChIInChI=1S/C21H17ClN4O3/c1-28-17-6-3-2-5-16(17)20(27)26-21(23-13-14-8-10-15(22)11-9-14)24-19(25-26)18-7-4-12-29-18/h2-12H,13H2,1H3,(H,23,24,25)
InChIKeyMJQQMDDMRYABJP-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 [5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-furylmethyl)-1-(2-methoxybenzoyl)-3-phenyl-1H-1,2,4-triazol-5-amine
CID 2211338
1-(4-fluorobenzoyl)-N-(2-furylmethyl)-3-phenyl-1H-1,2,4-triazol-5-amine
CID 1298375
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
1-(2-chlorobenzoyl)-3-(2-furyl)-1H-1,2,4-triazol-5-ylamine
CID 828593
3-(2-furyl)-1-(2-methoxybenzoyl)-1H-1,2,4-triazol-5-amine
CID 969710
3-(4-chlorophenyl)-1-(2-methoxybenzoyl)-1H-1,2,4-triazol-5-amine
CID 975143
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-methoxybenzoyl)-1H-1,2,4-triazol-5-amine
CID 1296134
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 [5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone?
The IUPAC name of [5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone (CID 5031107) is [5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone.
What is the SMILES notation for [5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone?
The canonical SMILES for [5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone is COc1ccccc1C(=O)n1nc(-c2ccco2)nc1NCc1ccc(Cl)cc1.
What is the InChIKey of [5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone?
The InChIKey is MJQQMDDMRYABJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O3/c1-28-17-6-3-2-5-16(17)20(27)26-21(23-13-14-8-10-15(22)11-9-14)24-19(25-26)18-7-4-12-29-18/h2-12H,13H2,1H3,(H,23,24,25).
What are the key properties of [5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone?
[5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-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 [5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 5031107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).