N-[(5-nitrofuran-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline

C13H11N5O3 — CID 43784440

IUPACN-[(5-nitrofuran-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
SMILESO=[N+]([O-])c1ccc(CNc2ccccc2-n2cncn2)o1
InChIInChI=1S/C13H11N5O3/c19-18(20)13-6-5-10(21-13)7-15-11-3-1-2-4-12(11)17-9-14-8-16-17/h1-6,8-9,15H,7H2
InChIKeyCXWCICSGVOKOGO-UHFFFAOYSA-N
MW285.26 g/mol
LogP2.38
Rot. Bonds5

About N-[(5-nitrofuran-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline

N-[(5-nitrofuran-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline (PubChem CID 43784440) has the molecular formula C13H11N5O3 and a molecular weight of 285.26 g/mol. Its IUPAC name is N-[(5-nitrofuran-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound NameN-[(5-nitrofuran-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
PubChem CID43784440
Molecular FormulaC13H11N5O3
Molecular Weight285.26 g/mol
Exact Mass285.09
IUPAC NameN-[(5-nitrofuran-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
SMILESO=[N+]([O-])c1ccc(CNc2ccccc2-n2cncn2)o1
InChIInChI=1S/C13H11N5O3/c19-18(20)13-6-5-10(21-13)7-15-11-3-1-2-4-12(11)17-9-14-8-16-17/h1-6,8-9,15H,7H2
InChIKeyCXWCICSGVOKOGO-UHFFFAOYSA-N
XLogP2.38
TPSA99.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 52.38
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'}

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Related Compounds

[5-[[2-(1,2,4-triazol-1-yl)anilino]methyl]furan-2-yl]methanol
CID 64580527
N-[(4,5-dibromofuran-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 62083593
2-methoxy-N-[(5-nitrofuran-2-yl)methyl]aniline
CID 12957246
N-[(2-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 43426538
N-(4-methylsulfanylbutyl)-2-(1,2,4-triazol-1-yl)aniline
CID 103087546
N-[(3-bromothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 115379987
3-[[2-(1,2,4-triazol-1-yl)anilino]methyl]benzene-1,2-diol
CID 61318676
2-methoxy-N-[(5-nitrofuran-2-yl)methyl]pyridin-3-amine
CID 43786255
N-[(1-methylpyrrol-3-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 66398320
N-[(3,4-dimethylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 43784452
N-[(5-nitrofuran-2-yl)methyl]-1H-indazol-7-amine
CID 43788098
2-ethoxy-N-[(5-nitrofuran-2-yl)methyl]pyridin-3-amine
CID 43784052

Frequently Asked Questions

What is the IUPAC name of N-[(5-nitrofuran-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of N-[(5-nitrofuran-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline (CID 43784440) is N-[(5-nitrofuran-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for N-[(5-nitrofuran-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for N-[(5-nitrofuran-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline is O=[N+]([O-])c1ccc(CNc2ccccc2-n2cncn2)o1.
What is the InChIKey of N-[(5-nitrofuran-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline?
The InChIKey is CXWCICSGVOKOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O3/c19-18(20)13-6-5-10(21-13)7-15-11-3-1-2-4-12(11)17-9-14-8-16-17/h1-6,8-9,15H,7H2.
What are the key properties of N-[(5-nitrofuran-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline?
N-[(5-nitrofuran-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline has a molecular weight of 285.26 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-nitrofuran-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 43784440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).