3-[(R)-cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2,4-triazole

C14H16N4O2 — CID 166079262

IUPAC3-[(R)-cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1[C@@H](c1cccc([N+](=O)[O-])c1)C1CCC1
InChIInChI=1S/C14H16N4O2/c1-17-9-15-16-14(17)13(10-4-2-5-10)11-6-3-7-12(8-11)18(19)20/h3,6-10,13H,2,4-5H2,1H3/t13-/m1/s1
InChIKeyDPPWTLHGSTVHRU-CYBMUJFWSA-N
MW272.31 g/mol
LogP2.66
Rot. Bonds4

About 3-[(R)-cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2,4-triazole

3-[(R)-cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2,4-triazole (PubChem CID 166079262) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 3-[(R)-cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(R)-cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2,4-triazole
PubChem CID166079262
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name3-[(R)-cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1[C@@H](c1cccc([N+](=O)[O-])c1)C1CCC1
InChIInChI=1S/C14H16N4O2/c1-17-9-15-16-14(17)13(10-4-2-5-10)11-6-3-7-12(8-11)18(19)20/h3,6-10,13H,2,4-5H2,1H3/t13-/m1/s1
InChIKeyDPPWTLHGSTVHRU-CYBMUJFWSA-N
XLogP2.66
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 52.66
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'}

Analyze 3-[(R)-cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-3-(3-nitrophenyl)-4H-1,2,4-triazole
CID 721790
3-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]aniline
CID 53399140
3-(2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl)aniline
CID 80503694
3,5-dimethyl-N-[(1E)-(3-nitrophenyl)methylene]-4H-1,2,4-triazol-4-amine
CID 5337540
4-Benzyl-3-[[2-nitro-4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole
CID 69395158
3-[1,1-Difluoro-2-(3-nitrophenyl)propyl]-4-methyl-1,2,4-triazole
CID 139349402
3-[1,2-Difluoro-2-(3-nitrophenyl)propyl]-4-methyl-1,2,4-triazole
CID 139349595
3-[1,1-Difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline
CID 139349600
3-[(2R)-1,1-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline
CID 139349713
3-[(2S)-1,1-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline
CID 139349907
3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline
CID 139349998
3-[1,1,2-Trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline
CID 139350000

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(R)-cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2,4-triazole (CID 166079262) is 3-[(R)-cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(R)-cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(R)-cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2,4-triazole is Cn1cnnc1[C@@H](c1cccc([N+](=O)[O-])c1)C1CCC1.
What is the InChIKey of 3-[(R)-cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2,4-triazole?
The InChIKey is DPPWTLHGSTVHRU-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-17-9-15-16-14(17)13(10-4-2-5-10)11-6-3-7-12(8-11)18(19)20/h3,6-10,13H,2,4-5H2,1H3/t13-/m1/s1.
What are the key properties of 3-[(R)-cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2,4-triazole?
3-[(R)-cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2,4-triazole has a molecular weight of 272.31 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 166079262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).