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

C13H17N5O2 — CID 103145697

IUPAC2-[1-(2,5-dimethyl-4-nitrophenyl)triazol-4-yl]propan-2-amine
SMILESCc1cc([N+](=O)[O-])c(C)cc1-n1cc(C(C)(C)N)nn1
InChIInChI=1S/C13H17N5O2/c1-8-6-11(18(19)20)9(2)5-10(8)17-7-12(15-16-17)13(3,4)14/h5-7H,14H2,1-4H3
InChIKeyDRSFIEREUMZSFY-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.99
Rot. Bonds3

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

2-[1-(2,5-dimethyl-4-nitrophenyl)triazol-4-yl]propan-2-amine (PubChem CID 103145697) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-[1-(2,5-dimethyl-4-nitrophenyl)triazol-4-yl]propan-2-amine.

Molecular Properties

Compound Name2-[1-(2,5-dimethyl-4-nitrophenyl)triazol-4-yl]propan-2-amine
PubChem CID103145697
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name2-[1-(2,5-dimethyl-4-nitrophenyl)triazol-4-yl]propan-2-amine
SMILESCc1cc([N+](=O)[O-])c(C)cc1-n1cc(C(C)(C)N)nn1
InChIInChI=1S/C13H17N5O2/c1-8-6-11(18(19)20)9(2)5-10(8)17-7-12(15-16-17)13(3,4)14/h5-7H,14H2,1-4H3
InChIKeyDRSFIEREUMZSFY-UHFFFAOYSA-N
XLogP1.99
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.99
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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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-dimethyl-4-nitrophenyl)triazol-4-yl]propan-2-amine?
The IUPAC name of 2-[1-(2,5-dimethyl-4-nitrophenyl)triazol-4-yl]propan-2-amine (CID 103145697) is 2-[1-(2,5-dimethyl-4-nitrophenyl)triazol-4-yl]propan-2-amine.
What is the SMILES notation for 2-[1-(2,5-dimethyl-4-nitrophenyl)triazol-4-yl]propan-2-amine?
The canonical SMILES for 2-[1-(2,5-dimethyl-4-nitrophenyl)triazol-4-yl]propan-2-amine is Cc1cc([N+](=O)[O-])c(C)cc1-n1cc(C(C)(C)N)nn1.
What is the InChIKey of 2-[1-(2,5-dimethyl-4-nitrophenyl)triazol-4-yl]propan-2-amine?
The InChIKey is DRSFIEREUMZSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-8-6-11(18(19)20)9(2)5-10(8)17-7-12(15-16-17)13(3,4)14/h5-7H,14H2,1-4H3.
What are the key properties of 2-[1-(2,5-dimethyl-4-nitrophenyl)triazol-4-yl]propan-2-amine?
2-[1-(2,5-dimethyl-4-nitrophenyl)triazol-4-yl]propan-2-amine has a molecular weight of 275.31 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,5-dimethyl-4-nitrophenyl)triazol-4-yl]propan-2-amine is sourced from PubChem (CID 103145697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).