1-(4-methoxyphenyl)-5-methyl-4-(4-nitrophenyl)triazole

C16H14N4O3 — CID 118737667

IUPAC1-(4-methoxyphenyl)-5-methyl-4-(4-nitrophenyl)triazole
SMILESCOc1ccc(-n2nnc(-c3ccc([N+](=O)[O-])cc3)c2C)cc1
InChIInChI=1S/C16H14N4O3/c1-11-16(12-3-5-14(6-4-12)20(21)22)17-18-19(11)13-7-9-15(23-2)10-8-13/h3-10H,1-2H3
InChIKeyPIOAFAYMLWGBGM-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.16
Rot. Bonds4

About 1-(4-methoxyphenyl)-5-methyl-4-(4-nitrophenyl)triazole

1-(4-methoxyphenyl)-5-methyl-4-(4-nitrophenyl)triazole (PubChem CID 118737667) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-5-methyl-4-(4-nitrophenyl)triazole.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-5-methyl-4-(4-nitrophenyl)triazole
PubChem CID118737667
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Name1-(4-methoxyphenyl)-5-methyl-4-(4-nitrophenyl)triazole
SMILESCOc1ccc(-n2nnc(-c3ccc([N+](=O)[O-])cc3)c2C)cc1
InChIInChI=1S/C16H14N4O3/c1-11-16(12-3-5-14(6-4-12)20(21)22)17-18-19(11)13-7-9-15(23-2)10-8-13/h3-10H,1-2H3
InChIKeyPIOAFAYMLWGBGM-UHFFFAOYSA-N
XLogP3.16
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.16
H-Bond Donors ≤ 50
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-(4-Methoxyphenyl)-1-[(4-nitrophenyl)methyl]triazole
CID 24789345
5-(3-Methoxyphenyl)-1-(4-methoxyphenyl)triazole-4-carbonitrile
CID 73333090
1H-1,2,3-Triazole, 1,4-bis(4-methoxyphenyl)-
CID 11694809
5-(4-Methoxyphenyl)-1-(4-nitrophenyl)triazole
CID 2366343
1,5-Bis(4-methoxyphenyl)triazole-4-carbonitrile
CID 73333089
4-[1-(4-Methoxyphenyl)-5-methyltriazol-4-yl]aniline
CID 118737673
4-[1-(4-Methoxyphenyl)triazol-4-yl]aniline
CID 11514516
4-methoxy-N-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methyl]aniline
CID 10851519
1-(3-Methoxyphenyl)-4-(3-nitrophenyl)triazole
CID 122190583
1-(4-Methoxyphenyl)-5-methyl-4-phenyltriazole
CID 118737665
N-benzyl-1-[1-(4-methoxyphenyl)triazol-4-yl]methanimine oxide
CID 90675511
1,4-Bis(4-methoxyphenyl)-5-methyltriazole
CID 118737669

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-5-methyl-4-(4-nitrophenyl)triazole?
The IUPAC name of 1-(4-methoxyphenyl)-5-methyl-4-(4-nitrophenyl)triazole (CID 118737667) is 1-(4-methoxyphenyl)-5-methyl-4-(4-nitrophenyl)triazole.
What is the SMILES notation for 1-(4-methoxyphenyl)-5-methyl-4-(4-nitrophenyl)triazole?
The canonical SMILES for 1-(4-methoxyphenyl)-5-methyl-4-(4-nitrophenyl)triazole is COc1ccc(-n2nnc(-c3ccc([N+](=O)[O-])cc3)c2C)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-5-methyl-4-(4-nitrophenyl)triazole?
The InChIKey is PIOAFAYMLWGBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3/c1-11-16(12-3-5-14(6-4-12)20(21)22)17-18-19(11)13-7-9-15(23-2)10-8-13/h3-10H,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)-5-methyl-4-(4-nitrophenyl)triazole?
1-(4-methoxyphenyl)-5-methyl-4-(4-nitrophenyl)triazole has a molecular weight of 310.31 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-5-methyl-4-(4-nitrophenyl)triazole is sourced from PubChem (CID 118737667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).