N-methyl-1-(4-nitrotriazol-1-yl)propan-2-amine

C6H11N5O2 — CID 83828830

IUPACN-methyl-1-(4-nitrotriazol-1-yl)propan-2-amine
SMILESCNC(C)Cn1cc([N+](=O)[O-])nn1
InChIInChI=1S/C6H11N5O2/c1-5(7-2)3-10-4-6(8-9-10)11(12)13/h4-5,7H,3H2,1-2H3
InChIKeyUHYIWKGAULYVLW-UHFFFAOYSA-N
MW185.19 g/mol
LogP-0.21
Rot. Bonds4

About N-methyl-1-(4-nitrotriazol-1-yl)propan-2-amine

N-methyl-1-(4-nitrotriazol-1-yl)propan-2-amine (PubChem CID 83828830) has the molecular formula C6H11N5O2 and a molecular weight of 185.19 g/mol. Its IUPAC name is N-methyl-1-(4-nitrotriazol-1-yl)propan-2-amine.

Molecular Properties

Compound NameN-methyl-1-(4-nitrotriazol-1-yl)propan-2-amine
PubChem CID83828830
Molecular FormulaC6H11N5O2
Molecular Weight185.19 g/mol
Exact Mass185.09
IUPAC NameN-methyl-1-(4-nitrotriazol-1-yl)propan-2-amine
SMILESCNC(C)Cn1cc([N+](=O)[O-])nn1
InChIInChI=1S/C6H11N5O2/c1-5(7-2)3-10-4-6(8-9-10)11(12)13/h4-5,7H,3H2,1-2H3
InChIKeyUHYIWKGAULYVLW-UHFFFAOYSA-N
XLogP-0.21
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.19
LogP ≤ 5-0.21
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-nitro-1-propan-2-yltriazole
CID 4245308
N,N-dimethyl-2-(4-nitrotriazol-1-yl)acetamide
CID 170762757
2-(4-nitrotriazol-1-yl)butan-1-ol
CID 139705702
2-chloro-4-methyl-5-[(4-nitrotriazol-1-yl)methyl]pyrimidine
CID 162520339
N-[2-(methylamino)propyl]-2-(4-nitropyrazol-1-yl)acetamide;hydrochloride
CID 120829486
1-[2-(fluoromethyl)-3,3-dimethylbutyl]-4-(4-nitrophenyl)triazole
CID 70800449
4-nitro-1-phenyltriazole
CID 15048683
N-methyl-1-nitropropan-2-amine
CID 55287440
2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-propylpropan-1-amine
CID 114253449
methyl 2-methyl-3-(4-nitroimidazol-1-yl)propanoate
CID 43538188
2-methyl-1-[1-(2-methylpropyl)triazol-4-yl]propan-1-one
CID 130383213
N-[2-(methylamino)propyl]-1-(3-nitrophenyl)triazole-4-carboxamide
CID 120826695

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(4-nitrotriazol-1-yl)propan-2-amine?
The IUPAC name of N-methyl-1-(4-nitrotriazol-1-yl)propan-2-amine (CID 83828830) is N-methyl-1-(4-nitrotriazol-1-yl)propan-2-amine.
What is the SMILES notation for N-methyl-1-(4-nitrotriazol-1-yl)propan-2-amine?
The canonical SMILES for N-methyl-1-(4-nitrotriazol-1-yl)propan-2-amine is CNC(C)Cn1cc([N+](=O)[O-])nn1.
What is the InChIKey of N-methyl-1-(4-nitrotriazol-1-yl)propan-2-amine?
The InChIKey is UHYIWKGAULYVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N5O2/c1-5(7-2)3-10-4-6(8-9-10)11(12)13/h4-5,7H,3H2,1-2H3.
What are the key properties of N-methyl-1-(4-nitrotriazol-1-yl)propan-2-amine?
N-methyl-1-(4-nitrotriazol-1-yl)propan-2-amine has a molecular weight of 185.19 g/mol, XLogP of -0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(4-nitrotriazol-1-yl)propan-2-amine is sourced from PubChem (CID 83828830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).