1-methyl-5-(2-methylpropyl)-4-nitrotriazole

C7H12N4O2 — CID 69382545

IUPAC1-methyl-5-(2-methylpropyl)-4-nitrotriazole
SMILESCC(C)Cc1c([N+](=O)[O-])nnn1C
InChIInChI=1S/C7H12N4O2/c1-5(2)4-6-7(11(12)13)8-9-10(6)3/h5H,4H2,1-3H3
InChIKeyHNIDFUVAUZDHQZ-UHFFFAOYSA-N
MW184.20 g/mol
LogP0.92
Rot. Bonds3

About 1-methyl-5-(2-methylpropyl)-4-nitrotriazole

1-methyl-5-(2-methylpropyl)-4-nitrotriazole (PubChem CID 69382545) has the molecular formula C7H12N4O2 and a molecular weight of 184.20 g/mol. Its IUPAC name is 1-methyl-5-(2-methylpropyl)-4-nitrotriazole.

Molecular Properties

Compound Name1-methyl-5-(2-methylpropyl)-4-nitrotriazole
PubChem CID69382545
Molecular FormulaC7H12N4O2
Molecular Weight184.20 g/mol
Exact Mass184.10
IUPAC Name1-methyl-5-(2-methylpropyl)-4-nitrotriazole
SMILESCC(C)Cc1c([N+](=O)[O-])nnn1C
InChIInChI=1S/C7H12N4O2/c1-5(2)4-6-7(11(12)13)8-9-10(6)3/h5H,4H2,1-3H3
InChIKeyHNIDFUVAUZDHQZ-UHFFFAOYSA-N
XLogP0.92
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[5-(2-methylpropyl)-4-nitrotriazol-1-yl]-(triazol-1-yl)methanone
CID 91014383
4-(2-methylpropyl)-5-nitro-1-propan-2-yltriazole
CID 69384534
3-methyl-5-(2-methylpropyl)triazol-4-amine
CID 83635419
1-methyl-5-(3-methylbutyl)-4-nitropyrazole
CID 153281711
1-methyl-3-(2-methylpropyl)-4-nitropyrazole-5-carboxylate
CID 7174454
5-methyl-1-(2-methylpropyl)-4-nitropyrazole
CID 23088343
3-methyl-1-(3-methyl-5-nitroimidazol-4-yl)butan-2-amine
CID 63197680
2-methyl-3-(3-methyl-5-nitroimidazol-4-yl)propanoic acid
CID 83885997
[1-(4-methoxy-3-nitrophenyl)-5-(2-methylpropyl)triazol-4-yl]methanamine
CID 82197419
4-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-nitroaniline
CID 62722151
2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 4669970
2-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-methylpentanoic acid
CID 104571810

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(2-methylpropyl)-4-nitrotriazole?
The IUPAC name of 1-methyl-5-(2-methylpropyl)-4-nitrotriazole (CID 69382545) is 1-methyl-5-(2-methylpropyl)-4-nitrotriazole.
What is the SMILES notation for 1-methyl-5-(2-methylpropyl)-4-nitrotriazole?
The canonical SMILES for 1-methyl-5-(2-methylpropyl)-4-nitrotriazole is CC(C)Cc1c([N+](=O)[O-])nnn1C.
What is the InChIKey of 1-methyl-5-(2-methylpropyl)-4-nitrotriazole?
The InChIKey is HNIDFUVAUZDHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O2/c1-5(2)4-6-7(11(12)13)8-9-10(6)3/h5H,4H2,1-3H3.
What are the key properties of 1-methyl-5-(2-methylpropyl)-4-nitrotriazole?
1-methyl-5-(2-methylpropyl)-4-nitrotriazole has a molecular weight of 184.20 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(2-methylpropyl)-4-nitrotriazole is sourced from PubChem (CID 69382545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).