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

C14H13N7O4 — CID 155926428

IUPAC4-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1-[(4-nitrophenyl)methyl]triazole
SMILESCc1ncc([N+](=O)[O-])n1Cc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C14H13N7O4/c1-10-15-6-14(21(24)25)19(10)9-12-8-18(17-16-12)7-11-2-4-13(5-3-11)20(22)23/h2-6,8H,7,9H2,1H3
InChIKeyKNUHSWKVMAQLHF-UHFFFAOYSA-N
MW343.30 g/mol
LogP1.70
Rot. Bonds6

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

4-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1-[(4-nitrophenyl)methyl]triazole (PubChem CID 155926428) has the molecular formula C14H13N7O4 and a molecular weight of 343.30 g/mol. Its IUPAC name is 4-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1-[(4-nitrophenyl)methyl]triazole.

Molecular Properties

Compound Name4-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1-[(4-nitrophenyl)methyl]triazole
PubChem CID155926428
Molecular FormulaC14H13N7O4
Molecular Weight343.30 g/mol
Exact Mass343.10
IUPAC Name4-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1-[(4-nitrophenyl)methyl]triazole
SMILESCc1ncc([N+](=O)[O-])n1Cc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C14H13N7O4/c1-10-15-6-14(21(24)25)19(10)9-12-8-18(17-16-12)7-11-2-4-13(5-3-11)20(22)23/h2-6,8H,7,9H2,1H3
InChIKeyKNUHSWKVMAQLHF-UHFFFAOYSA-N
XLogP1.70
TPSA134.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

1-[(3-chlorophenyl)methyl]-4-[(2-methyl-5-nitroimidazol-1-yl)methyl]triazole
CID 155926378
4-(imidazol-1-ylmethyl)-1-[(4-nitrophenyl)methyl]triazole
CID 139050510
3-[1-[(4-nitrophenyl)methyl]triazol-4-yl]propanoic acid
CID 107460595
3-[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-yl]propan-1-amine
CID 106221624
4-[(3-nitrophenoxy)methyl]-1-[(4-nitrophenyl)methyl]triazole
CID 127038779
5-fluoro-1-[5-[4-[(2-methyl-5-nitroimidazol-1-yl)methyl]triazol-1-yl]pentyl]indole-2,3-dione
CID 164618888
1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]ethanamine
CID 114419595
4-(diethoxymethyl)-1-[(4-nitrophenyl)methyl]triazole
CID 25011712
4-[(2,4-dichlorophenoxy)methyl]-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazole
CID 127053412
1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-4-[(2-nitrophenoxy)methyl]triazole
CID 44582450
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methyl]oxane-3,4,5-triol
CID 57395103
N-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-nitrophenyl)methanimine
CID 163203810

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1-[(4-nitrophenyl)methyl]triazole?
The IUPAC name of 4-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1-[(4-nitrophenyl)methyl]triazole (CID 155926428) is 4-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1-[(4-nitrophenyl)methyl]triazole.
What is the SMILES notation for 4-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1-[(4-nitrophenyl)methyl]triazole?
The canonical SMILES for 4-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1-[(4-nitrophenyl)methyl]triazole is Cc1ncc([N+](=O)[O-])n1Cc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1.
What is the InChIKey of 4-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1-[(4-nitrophenyl)methyl]triazole?
The InChIKey is KNUHSWKVMAQLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N7O4/c1-10-15-6-14(21(24)25)19(10)9-12-8-18(17-16-12)7-11-2-4-13(5-3-11)20(22)23/h2-6,8H,7,9H2,1H3.
What are the key properties of 4-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1-[(4-nitrophenyl)methyl]triazole?
4-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1-[(4-nitrophenyl)methyl]triazole has a molecular weight of 343.30 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1-[(4-nitrophenyl)methyl]triazole is sourced from PubChem (CID 155926428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).