N-[[1-[(4-methoxy-3-nitrophenyl)methyl]triazol-4-yl]methyl]-5-nitrofuran-2-carboxamide

C16H14N6O7 — CID 72725312

IUPACN-[[1-[(4-methoxy-3-nitrophenyl)methyl]triazol-4-yl]methyl]-5-nitrofuran-2-carboxamide
SMILESCOc1ccc(Cn2cc(CNC(=O)c3ccc([N+](=O)[O-])o3)nn2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14N6O7/c1-28-13-3-2-10(6-12(13)21(24)25)8-20-9-11(18-19-20)7-17-16(23)14-4-5-15(29-14)22(26)27/h2-6,9H,7-8H2,1H3,(H,17,23)
InChIKeyGTKPUWUQOXLIMB-UHFFFAOYSA-N
MW402.32 g/mol
LogP1.67
Rot. Bonds8

About N-[[1-[(4-methoxy-3-nitrophenyl)methyl]triazol-4-yl]methyl]-5-nitrofuran-2-carboxamide

N-[[1-[(4-methoxy-3-nitrophenyl)methyl]triazol-4-yl]methyl]-5-nitrofuran-2-carboxamide (PubChem CID 72725312) has the molecular formula C16H14N6O7 and a molecular weight of 402.32 g/mol. Its IUPAC name is N-[[1-[(4-methoxy-3-nitrophenyl)methyl]triazol-4-yl]methyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[[1-[(4-methoxy-3-nitrophenyl)methyl]triazol-4-yl]methyl]-5-nitrofuran-2-carboxamide
PubChem CID72725312
Molecular FormulaC16H14N6O7
Molecular Weight402.32 g/mol
Exact Mass402.09
IUPAC NameN-[[1-[(4-methoxy-3-nitrophenyl)methyl]triazol-4-yl]methyl]-5-nitrofuran-2-carboxamide
SMILESCOc1ccc(Cn2cc(CNC(=O)c3ccc([N+](=O)[O-])o3)nn2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14N6O7/c1-28-13-3-2-10(6-12(13)21(24)25)8-20-9-11(18-19-20)7-17-16(23)14-4-5-15(29-14)22(26)27/h2-6,9H,7-8H2,1H3,(H,17,23)
InChIKeyGTKPUWUQOXLIMB-UHFFFAOYSA-N
XLogP1.67
TPSA168.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-nitrofuran-2-carboxamide
CID 90613302
2-[4-[[(4-ethoxy-3-nitrobenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698151
N-(2,4-dimethoxyphenyl)-5-nitrofuran-2-carboxamide
CID 743335
1-[1-[(3-bromo-4-methoxyphenyl)methyl]triazol-4-yl]-N-methylmethanamine
CID 66193483
1-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrol-3-yl]ethanone
CID 79107568
5-[[4-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]triazol-1-yl]methyl]-2-phenoxyphenol
CID 177371577
methyl 4-[[4-[[[3-[[1-[(4-methoxycarbonylphenyl)methyl]triazol-4-yl]methylcarbamoyl]-5-methylbenzoyl]amino]methyl]triazol-1-yl]methyl]benzoate
CID 177434929
4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
CID 19329216
2-chloro-N-[(4-methoxy-3-nitrophenyl)methyl]acetamide
CID 17385923
N-(2-methoxy-5-methylphenyl)-5-nitrofuran-2-carboxamide
CID 878122
N-(2-methoxy-5-nitrophenyl)-5-nitrofuran-2-carboxamide
CID 5154000
4-methoxy-N-[(3-methoxyphenyl)methyl]-3-nitrobenzamide
CID 7749788

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-methoxy-3-nitrophenyl)methyl]triazol-4-yl]methyl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[[1-[(4-methoxy-3-nitrophenyl)methyl]triazol-4-yl]methyl]-5-nitrofuran-2-carboxamide (CID 72725312) is N-[[1-[(4-methoxy-3-nitrophenyl)methyl]triazol-4-yl]methyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[[1-[(4-methoxy-3-nitrophenyl)methyl]triazol-4-yl]methyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[[1-[(4-methoxy-3-nitrophenyl)methyl]triazol-4-yl]methyl]-5-nitrofuran-2-carboxamide is COc1ccc(Cn2cc(CNC(=O)c3ccc([N+](=O)[O-])o3)nn2)cc1[N+](=O)[O-].
What is the InChIKey of N-[[1-[(4-methoxy-3-nitrophenyl)methyl]triazol-4-yl]methyl]-5-nitrofuran-2-carboxamide?
The InChIKey is GTKPUWUQOXLIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O7/c1-28-13-3-2-10(6-12(13)21(24)25)8-20-9-11(18-19-20)7-17-16(23)14-4-5-15(29-14)22(26)27/h2-6,9H,7-8H2,1H3,(H,17,23).
What are the key properties of N-[[1-[(4-methoxy-3-nitrophenyl)methyl]triazol-4-yl]methyl]-5-nitrofuran-2-carboxamide?
N-[[1-[(4-methoxy-3-nitrophenyl)methyl]triazol-4-yl]methyl]-5-nitrofuran-2-carboxamide has a molecular weight of 402.32 g/mol, XLogP of 1.67, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-methoxy-3-nitrophenyl)methyl]triazol-4-yl]methyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 72725312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).