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

C21H17ClN4O3 — CID 3881209

IUPAC(4-chlorophenyl)-[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]methanone
SMILESCOc1ccc(CNc2nc(-c3ccco3)nn2C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H17ClN4O3/c1-28-17-10-4-14(5-11-17)13-23-21-24-19(18-3-2-12-29-18)25-26(21)20(27)15-6-8-16(22)9-7-15/h2-12H,13H2,1H3,(H,23,24,25)
InChIKeyAYKPWSPINAIDQX-UHFFFAOYSA-N
MW408.85 g/mol
LogP4.50
Rot. Bonds6

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

(4-chlorophenyl)-[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]methanone (PubChem CID 3881209) has the molecular formula C21H17ClN4O3 and a molecular weight of 408.85 g/mol. Its IUPAC name is (4-chlorophenyl)-[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]methanone
PubChem CID3881209
Molecular FormulaC21H17ClN4O3
Molecular Weight408.85 g/mol
Exact Mass408.10
IUPAC Name(4-chlorophenyl)-[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]methanone
SMILESCOc1ccc(CNc2nc(-c3ccco3)nn2C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H17ClN4O3/c1-28-17-10-4-14(5-11-17)13-23-21-24-19(18-3-2-12-29-18)25-26(21)20(27)15-6-8-16(22)9-7-15/h2-12H,13H2,1H3,(H,23,24,25)
InChIKeyAYKPWSPINAIDQX-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 (4-chlorophenyl)-[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]methanone with MolForge

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Related Compounds

N-(2-chloro-6-fluorobenzyl)-5-(furan-2-yl)-2H-1,2,4-triazol-3-amine
CID 16015442
N-(2-furylmethyl)-1-(2-methoxybenzoyl)-3-phenyl-1H-1,2,4-triazol-5-amine
CID 2211338
(2-Chlorophenyl)-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methanone
CID 3586642
6-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenoxy]-N-hydroxyhexanamide
CID 166629234
1-(4-fluorobenzoyl)-3-(2-furyl)-1H-1,2,4-triazol-5-ylamine
CID 828589
(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
3-(2-furyl)-1-(3-phenylpropanoyl)-1H-1,2,4-triazol-5-amine
CID 757197
(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

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]methanone (CID 3881209) is (4-chlorophenyl)-[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]methanone is COc1ccc(CNc2nc(-c3ccco3)nn2C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (4-chlorophenyl)-[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]methanone?
The InChIKey is AYKPWSPINAIDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O3/c1-28-17-10-4-14(5-11-17)13-23-21-24-19(18-3-2-12-29-18)25-26(21)20(27)15-6-8-16(22)9-7-15/h2-12H,13H2,1H3,(H,23,24,25).
What are the key properties of (4-chlorophenyl)-[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]methanone?
(4-chlorophenyl)-[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]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 (4-chlorophenyl)-[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]methanone is sourced from PubChem (CID 3881209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).