3-[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]propan-1-amine

C12H14BrN5O2 — CID 106220642

IUPAC3-[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]propan-1-amine
SMILESCc1cc(Br)c(-n2cc(CCCN)nn2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14BrN5O2/c1-8-5-10(13)12(11(6-8)18(19)20)17-7-9(15-16-17)3-2-4-14/h5-7H,2-4,14H2,1H3
InChIKeyMFQGZHDBSFBGDL-UHFFFAOYSA-N
MW340.18 g/mol
LogP2.14
Rot. Bonds5

About 3-[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]propan-1-amine

3-[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]propan-1-amine (PubChem CID 106220642) has the molecular formula C12H14BrN5O2 and a molecular weight of 340.18 g/mol. Its IUPAC name is 3-[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]propan-1-amine.

Molecular Properties

Compound Name3-[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]propan-1-amine
PubChem CID106220642
Molecular FormulaC12H14BrN5O2
Molecular Weight340.18 g/mol
Exact Mass339.03
IUPAC Name3-[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]propan-1-amine
SMILESCc1cc(Br)c(-n2cc(CCCN)nn2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14BrN5O2/c1-8-5-10(13)12(11(6-8)18(19)20)17-7-9(15-16-17)3-2-4-14/h5-7H,2-4,14H2,1H3
InChIKeyMFQGZHDBSFBGDL-UHFFFAOYSA-N
XLogP2.14
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 52.14
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-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]ethanamine
CID 116813867
N-[[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]methyl]cyclopropanamine
CID 116813920
4-[1-(4-methyl-2-nitrophenyl)triazol-4-yl]butan-1-amine
CID 104539000
4-[1-(5-methyl-2-nitrophenyl)triazol-4-yl]butan-1-amine
CID 104539071
3-[1-(2-methyl-3-nitrophenyl)triazol-4-yl]propan-1-amine
CID 106220510
2-[1-(4-bromo-3-nitrophenyl)triazol-4-yl]ethanamine
CID 116641621
2-[1-(2,4-dimethyl-5-nitrophenyl)triazol-4-yl]ethanamine
CID 116641645
4-[4-(3-aminopropyl)triazol-1-yl]-3-nitrobenzonitrile
CID 106220576
[1-(4-methyl-2-nitrophenyl)triazol-4-yl]methanamine
CID 62055823
2-[1-(4-methyl-3-nitrophenyl)triazol-4-yl]ethanamine
CID 116641573
1-(2-bromo-4-methyl-6-nitrophenyl)-5-tert-butyltriazol-4-amine
CID 116813934
[1-(2,4-dichloro-6-nitrophenyl)triazol-4-yl]methanamine
CID 62056002

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]propan-1-amine?
The IUPAC name of 3-[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]propan-1-amine (CID 106220642) is 3-[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]propan-1-amine.
What is the SMILES notation for 3-[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]propan-1-amine?
The canonical SMILES for 3-[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]propan-1-amine is Cc1cc(Br)c(-n2cc(CCCN)nn2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]propan-1-amine?
The InChIKey is MFQGZHDBSFBGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN5O2/c1-8-5-10(13)12(11(6-8)18(19)20)17-7-9(15-16-17)3-2-4-14/h5-7H,2-4,14H2,1H3.
What are the key properties of 3-[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]propan-1-amine?
3-[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]propan-1-amine has a molecular weight of 340.18 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]propan-1-amine is sourced from PubChem (CID 106220642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).