N-[[1-(5-methyl-2-nitrophenyl)triazol-4-yl]methyl]propan-2-amine

C13H17N5O2 — CID 115912736

IUPACN-[[1-(5-methyl-2-nitrophenyl)triazol-4-yl]methyl]propan-2-amine
SMILESCc1ccc([N+](=O)[O-])c(-n2cc(CNC(C)C)nn2)c1
InChIInChI=1S/C13H17N5O2/c1-9(2)14-7-11-8-17(16-15-11)13-6-10(3)4-5-12(13)18(19)20/h4-6,8-9,14H,7H2,1-3H3
InChIKeyQKLFBUXIUXQXJC-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.98
Rot. Bonds5

About N-[[1-(5-methyl-2-nitrophenyl)triazol-4-yl]methyl]propan-2-amine

N-[[1-(5-methyl-2-nitrophenyl)triazol-4-yl]methyl]propan-2-amine (PubChem CID 115912736) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is N-[[1-(5-methyl-2-nitrophenyl)triazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-(5-methyl-2-nitrophenyl)triazol-4-yl]methyl]propan-2-amine
PubChem CID115912736
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC NameN-[[1-(5-methyl-2-nitrophenyl)triazol-4-yl]methyl]propan-2-amine
SMILESCc1ccc([N+](=O)[O-])c(-n2cc(CNC(C)C)nn2)c1
InChIInChI=1S/C13H17N5O2/c1-9(2)14-7-11-8-17(16-15-11)13-6-10(3)4-5-12(13)18(19)20/h4-6,8-9,14H,7H2,1-3H3
InChIKeyQKLFBUXIUXQXJC-UHFFFAOYSA-N
XLogP1.98
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-(chloromethyl)-1-(5-methyl-2-nitrophenyl)triazole
CID 112557874
N-[[1-(2,5-dimethylphenyl)triazol-4-yl]methyl]propan-2-amine
CID 66205044
N-[[1-(4-bromo-2-nitrophenyl)triazol-4-yl]methyl]propan-2-amine
CID 66205688
4-[1-(5-methyl-2-nitrophenyl)triazol-4-yl]butan-1-amine
CID 104539071
3-nitro-4-[4-[(propan-2-ylamino)methyl]triazol-1-yl]benzonitrile
CID 79027180
1-[1-(5-methyl-2-nitrophenyl)triazol-4-yl]ethanol
CID 112557868
N-[[1-(2-fluoro-5-nitrophenyl)triazol-4-yl]methyl]propan-2-amine
CID 66205678
[1-(4-methyl-2-nitrophenyl)triazol-4-yl]methanamine
CID 62055823
2-[1-(5-methyl-2-nitrophenyl)triazol-4-yl]propan-2-amine
CID 112557861
N-[[1-(5-chloro-2-nitrophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66204456
N-[[1-(4,5-dimethyl-2-nitrophenyl)triazol-4-yl]methyl]ethanamine
CID 66205701
4-[1-(4-methyl-2-nitrophenyl)triazol-4-yl]butan-1-amine
CID 104539000

Frequently Asked Questions

What is the IUPAC name of N-[[1-(5-methyl-2-nitrophenyl)triazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-(5-methyl-2-nitrophenyl)triazol-4-yl]methyl]propan-2-amine (CID 115912736) is N-[[1-(5-methyl-2-nitrophenyl)triazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-(5-methyl-2-nitrophenyl)triazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-(5-methyl-2-nitrophenyl)triazol-4-yl]methyl]propan-2-amine is Cc1ccc([N+](=O)[O-])c(-n2cc(CNC(C)C)nn2)c1.
What is the InChIKey of N-[[1-(5-methyl-2-nitrophenyl)triazol-4-yl]methyl]propan-2-amine?
The InChIKey is QKLFBUXIUXQXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-9(2)14-7-11-8-17(16-15-11)13-6-10(3)4-5-12(13)18(19)20/h4-6,8-9,14H,7H2,1-3H3.
What are the key properties of N-[[1-(5-methyl-2-nitrophenyl)triazol-4-yl]methyl]propan-2-amine?
N-[[1-(5-methyl-2-nitrophenyl)triazol-4-yl]methyl]propan-2-amine has a molecular weight of 275.31 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(5-methyl-2-nitrophenyl)triazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 115912736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).