N-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine

C21H18ClN5O3 — CID 55387231

IUPACN-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
SMILESCC(NCc1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C21H18ClN5O3/c1-14(15-2-5-17(6-3-15)26-13-23-12-25-26)24-11-18-7-9-21(30-18)19-8-4-16(22)10-20(19)27(28)29/h2-10,12-14,24H,11H2,1H3
InChIKeyCMYDHCAGYQIFHH-UHFFFAOYSA-N
MW423.86 g/mol
LogP4.94
Rot. Bonds7

About N-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine

N-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine (PubChem CID 55387231) has the molecular formula C21H18ClN5O3 and a molecular weight of 423.86 g/mol. Its IUPAC name is N-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine.

Molecular Properties

Compound NameN-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
PubChem CID55387231
Molecular FormulaC21H18ClN5O3
Molecular Weight423.86 g/mol
Exact Mass423.11
IUPAC NameN-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
SMILESCC(NCc1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C21H18ClN5O3/c1-14(15-2-5-17(6-3-15)26-13-23-12-25-26)24-11-18-7-9-21(30-18)19-8-4-16(22)10-20(19)27(28)29/h2-10,12-14,24H,11H2,1H3
InChIKeyCMYDHCAGYQIFHH-UHFFFAOYSA-N
XLogP4.94
TPSA99.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine 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

2-(4-chloro-2-nitrophenyl)-5-ethylfuran
CID 121010413
4-fluoro-3-nitro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
CID 8815210
N-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-2-(4-methoxyphenyl)-2-morpholin-4-ylethanamine
CID 55387478
1-(3,4-dichlorophenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine
CID 43767841
(1R)-N-[(4-chloro-2-nitrophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81347875
(1S)-N-[(4-chloro-2-nitrophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81347762
N-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-2-pyridin-2-ylethanamine
CID 78809956
N-[[5-(4-chloro-2-nitrophenyl)-1,3-oxazol-2-yl]methyl]propan-2-amine
CID 65183858
2,4-dichloro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 16574178
2,5-dichloro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
CID 8814858
2-(4-nitrophenyl)sulfanyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 51197630
1-(4-nitrophenyl)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 60592148

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine?
The IUPAC name of N-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine (CID 55387231) is N-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine.
What is the SMILES notation for N-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine?
The canonical SMILES for N-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine is CC(NCc1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1)c1ccc(-n2cncn2)cc1.
What is the InChIKey of N-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine?
The InChIKey is CMYDHCAGYQIFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O3/c1-14(15-2-5-17(6-3-15)26-13-23-12-25-26)24-11-18-7-9-21(30-18)19-8-4-16(22)10-20(19)27(28)29/h2-10,12-14,24H,11H2,1H3.
What are the key properties of N-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine?
N-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine has a molecular weight of 423.86 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine is sourced from PubChem (CID 55387231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).