1-[(3-chlorophenyl)methyl]-4-[(2-methyl-5-nitroimidazol-1-yl)methyl]triazole

C14H13ClN6O2 — CID 155926378

IUPAC1-[(3-chlorophenyl)methyl]-4-[(2-methyl-5-nitroimidazol-1-yl)methyl]triazole
SMILESCc1ncc([N+](=O)[O-])n1Cc1cn(Cc2cccc(Cl)c2)nn1
InChIInChI=1S/C14H13ClN6O2/c1-10-16-6-14(21(22)23)20(10)9-13-8-19(18-17-13)7-11-3-2-4-12(15)5-11/h2-6,8H,7,9H2,1H3
InChIKeyJBWYUCXETMYMEL-UHFFFAOYSA-N
MW332.75 g/mol
LogP2.44
Rot. Bonds5

About 1-[(3-chlorophenyl)methyl]-4-[(2-methyl-5-nitroimidazol-1-yl)methyl]triazole

1-[(3-chlorophenyl)methyl]-4-[(2-methyl-5-nitroimidazol-1-yl)methyl]triazole (PubChem CID 155926378) has the molecular formula C14H13ClN6O2 and a molecular weight of 332.75 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-4-[(2-methyl-5-nitroimidazol-1-yl)methyl]triazole.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-4-[(2-methyl-5-nitroimidazol-1-yl)methyl]triazole
PubChem CID155926378
Molecular FormulaC14H13ClN6O2
Molecular Weight332.75 g/mol
Exact Mass332.08
IUPAC Name1-[(3-chlorophenyl)methyl]-4-[(2-methyl-5-nitroimidazol-1-yl)methyl]triazole
SMILESCc1ncc([N+](=O)[O-])n1Cc1cn(Cc2cccc(Cl)c2)nn1
InChIInChI=1S/C14H13ClN6O2/c1-10-16-6-14(21(22)23)20(10)9-13-8-19(18-17-13)7-11-3-2-4-12(15)5-11/h2-6,8H,7,9H2,1H3
InChIKeyJBWYUCXETMYMEL-UHFFFAOYSA-N
XLogP2.44
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.75
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1-[(4-nitrophenyl)methyl]triazole
CID 155926428
3-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,2,4-triazole
CID 2987174
4-[(2,4-dichlorophenoxy)methyl]-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazole
CID 127053412
5-fluoro-1-[5-[4-[(2-methyl-5-nitroimidazol-1-yl)methyl]triazol-1-yl]pentyl]indole-2,3-dione
CID 164618888
3-[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-yl]propan-1-amine
CID 106221624
1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-4-[(2-nitrophenoxy)methyl]triazole
CID 44582450
2-[1-[(3-nitrophenyl)methyl]triazol-4-yl]ethanol
CID 55067377
4-(2-bromoethyl)-1-[(3-nitrophenyl)methyl]triazole
CID 62396011
N-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]cyclopropanamine
CID 66193798
2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-N,N-dimethyl-1,1-dioxo-1,2-thiazolidin-4-amine
CID 53301300
4-amino-N-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]benzenesulfonamide
CID 46947083
[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl benzoate
CID 53230451

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-4-[(2-methyl-5-nitroimidazol-1-yl)methyl]triazole?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-4-[(2-methyl-5-nitroimidazol-1-yl)methyl]triazole (CID 155926378) is 1-[(3-chlorophenyl)methyl]-4-[(2-methyl-5-nitroimidazol-1-yl)methyl]triazole.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-4-[(2-methyl-5-nitroimidazol-1-yl)methyl]triazole?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-4-[(2-methyl-5-nitroimidazol-1-yl)methyl]triazole is Cc1ncc([N+](=O)[O-])n1Cc1cn(Cc2cccc(Cl)c2)nn1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-4-[(2-methyl-5-nitroimidazol-1-yl)methyl]triazole?
The InChIKey is JBWYUCXETMYMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN6O2/c1-10-16-6-14(21(22)23)20(10)9-13-8-19(18-17-13)7-11-3-2-4-12(15)5-11/h2-6,8H,7,9H2,1H3.
What are the key properties of 1-[(3-chlorophenyl)methyl]-4-[(2-methyl-5-nitroimidazol-1-yl)methyl]triazole?
1-[(3-chlorophenyl)methyl]-4-[(2-methyl-5-nitroimidazol-1-yl)methyl]triazole has a molecular weight of 332.75 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-4-[(2-methyl-5-nitroimidazol-1-yl)methyl]triazole is sourced from PubChem (CID 155926378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).