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

C12H15N5O2 — CID 112557861

IUPAC2-[1-(5-methyl-2-nitrophenyl)triazol-4-yl]propan-2-amine
SMILESCc1ccc([N+](=O)[O-])c(-n2cc(C(C)(C)N)nn2)c1
InChIInChI=1S/C12H15N5O2/c1-8-4-5-9(17(18)19)10(6-8)16-7-11(14-15-16)12(2,3)13/h4-7H,13H2,1-3H3
InChIKeyUYQADCCHVFZDTN-UHFFFAOYSA-N
MW261.29 g/mol
LogP1.68
Rot. Bonds3

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

2-[1-(5-methyl-2-nitrophenyl)triazol-4-yl]propan-2-amine (PubChem CID 112557861) has the molecular formula C12H15N5O2 and a molecular weight of 261.29 g/mol. Its IUPAC name is 2-[1-(5-methyl-2-nitrophenyl)triazol-4-yl]propan-2-amine.

Molecular Properties

Compound Name2-[1-(5-methyl-2-nitrophenyl)triazol-4-yl]propan-2-amine
PubChem CID112557861
Molecular FormulaC12H15N5O2
Molecular Weight261.29 g/mol
Exact Mass261.12
IUPAC Name2-[1-(5-methyl-2-nitrophenyl)triazol-4-yl]propan-2-amine
SMILESCc1ccc([N+](=O)[O-])c(-n2cc(C(C)(C)N)nn2)c1
InChIInChI=1S/C12H15N5O2/c1-8-4-5-9(17(18)19)10(6-8)16-7-11(14-15-16)12(2,3)13/h4-7H,13H2,1-3H3
InChIKeyUYQADCCHVFZDTN-UHFFFAOYSA-N
XLogP1.68
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 51.68
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

2-[1-(5-chloro-2-nitrophenyl)triazol-4-yl]propan-2-amine
CID 63997912
2-[1-(2,5-dimethyl-4-nitrophenyl)triazol-4-yl]propan-2-amine
CID 103145697
2-[1-(2-methyl-4-nitrophenyl)triazol-4-yl]propan-2-amine
CID 63998114
2-[1-(4-methoxy-2-nitrophenyl)triazol-4-yl]propan-2-amine
CID 63998717
1-[1-(5-methyl-2-nitrophenyl)triazol-4-yl]ethanol
CID 112557868
4-(chloromethyl)-1-(5-methyl-2-nitrophenyl)triazole
CID 112557874
4-[1-(5-methyl-2-nitrophenyl)triazol-4-yl]butan-1-amine
CID 104539071
N-[[1-(5-methyl-2-nitrophenyl)triazol-4-yl]methyl]propan-2-amine
CID 115912736
[1-(4-methyl-2-nitrophenyl)triazol-4-yl]methanamine
CID 62055823
1-(5-methyl-2-nitrophenyl)-1,2,4-triazole
CID 71289883
2-[1-(4-bromo-2-methylphenyl)triazol-4-yl]propan-2-amine
CID 81289826
2-[1-(5-chloro-2-methylphenyl)triazol-4-yl]propan-2-amine
CID 63996897

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-methyl-2-nitrophenyl)triazol-4-yl]propan-2-amine?
The IUPAC name of 2-[1-(5-methyl-2-nitrophenyl)triazol-4-yl]propan-2-amine (CID 112557861) is 2-[1-(5-methyl-2-nitrophenyl)triazol-4-yl]propan-2-amine.
What is the SMILES notation for 2-[1-(5-methyl-2-nitrophenyl)triazol-4-yl]propan-2-amine?
The canonical SMILES for 2-[1-(5-methyl-2-nitrophenyl)triazol-4-yl]propan-2-amine is Cc1ccc([N+](=O)[O-])c(-n2cc(C(C)(C)N)nn2)c1.
What is the InChIKey of 2-[1-(5-methyl-2-nitrophenyl)triazol-4-yl]propan-2-amine?
The InChIKey is UYQADCCHVFZDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-8-4-5-9(17(18)19)10(6-8)16-7-11(14-15-16)12(2,3)13/h4-7H,13H2,1-3H3.
What are the key properties of 2-[1-(5-methyl-2-nitrophenyl)triazol-4-yl]propan-2-amine?
2-[1-(5-methyl-2-nitrophenyl)triazol-4-yl]propan-2-amine has a molecular weight of 261.29 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-methyl-2-nitrophenyl)triazol-4-yl]propan-2-amine is sourced from PubChem (CID 112557861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).