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

C12H15N5O2 — CID 106220510

IUPAC3-[1-(2-methyl-3-nitrophenyl)triazol-4-yl]propan-1-amine
SMILESCc1c(-n2cc(CCCN)nn2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N5O2/c1-9-11(5-2-6-12(9)17(18)19)16-8-10(14-15-16)4-3-7-13/h2,5-6,8H,3-4,7,13H2,1H3
InChIKeyVUPAFXBBMZYNPB-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.38
Rot. Bonds5

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

3-[1-(2-methyl-3-nitrophenyl)triazol-4-yl]propan-1-amine (PubChem CID 106220510) has the molecular formula C12H15N5O2 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-[1-(2-methyl-3-nitrophenyl)triazol-4-yl]propan-1-amine.

Molecular Properties

Compound Name3-[1-(2-methyl-3-nitrophenyl)triazol-4-yl]propan-1-amine
PubChem CID106220510
Molecular FormulaC12H15N5O2
Molecular Weight261.28 g/mol
Exact Mass261.12
IUPAC Name3-[1-(2-methyl-3-nitrophenyl)triazol-4-yl]propan-1-amine
SMILESCc1c(-n2cc(CCCN)nn2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N5O2/c1-9-11(5-2-6-12(9)17(18)19)16-8-10(14-15-16)4-3-7-13/h2,5-6,8H,3-4,7,13H2,1H3
InChIKeyVUPAFXBBMZYNPB-UHFFFAOYSA-N
XLogP1.38
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.38
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

3-[1-(2-methyl-3-nitrophenyl)triazol-4-yl]propanoic acid
CID 107460470
4-[1-(5-methyl-2-nitrophenyl)triazol-4-yl]butan-1-amine
CID 104539071
4-[1-(4-methyl-2-nitrophenyl)triazol-4-yl]butan-1-amine
CID 104539000
4-[4-(3-aminopropyl)triazol-1-yl]-3-nitrobenzonitrile
CID 106220576
3-[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]propan-1-amine
CID 106220642
2-[1-(2,4-dimethyl-5-nitrophenyl)triazol-4-yl]ethanamine
CID 116641645
4-(1-bromoethyl)-1-(2-methyl-3-nitrophenyl)triazole
CID 81445129
4-[1-(3-nitrophenyl)triazol-4-yl]butan-1-amine
CID 104538995
3-[1-(2-methoxyphenyl)triazol-4-yl]propan-1-amine
CID 84695827
[1-(4-methyl-2-nitrophenyl)triazol-4-yl]methanamine
CID 62055823
2-[1-(4-methyl-3-nitrophenyl)triazol-4-yl]ethanamine
CID 116641573
4-methyl-1-(2-methyl-3-nitrophenyl)pyrazol-3-amine
CID 102942641

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methyl-3-nitrophenyl)triazol-4-yl]propan-1-amine?
The IUPAC name of 3-[1-(2-methyl-3-nitrophenyl)triazol-4-yl]propan-1-amine (CID 106220510) is 3-[1-(2-methyl-3-nitrophenyl)triazol-4-yl]propan-1-amine.
What is the SMILES notation for 3-[1-(2-methyl-3-nitrophenyl)triazol-4-yl]propan-1-amine?
The canonical SMILES for 3-[1-(2-methyl-3-nitrophenyl)triazol-4-yl]propan-1-amine is Cc1c(-n2cc(CCCN)nn2)cccc1[N+](=O)[O-].
What is the InChIKey of 3-[1-(2-methyl-3-nitrophenyl)triazol-4-yl]propan-1-amine?
The InChIKey is VUPAFXBBMZYNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-9-11(5-2-6-12(9)17(18)19)16-8-10(14-15-16)4-3-7-13/h2,5-6,8H,3-4,7,13H2,1H3.
What are the key properties of 3-[1-(2-methyl-3-nitrophenyl)triazol-4-yl]propan-1-amine?
3-[1-(2-methyl-3-nitrophenyl)triazol-4-yl]propan-1-amine has a molecular weight of 261.28 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methyl-3-nitrophenyl)triazol-4-yl]propan-1-amine is sourced from PubChem (CID 106220510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).