5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2-methoxyphenyl)-2-methyl-1,2,4-triazol-3-amine

C21H22N6O2 — CID 67608205

IUPAC5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2-methoxyphenyl)-2-methyl-1,2,4-triazol-3-amine
SMILESCOc1ccccc1Nc1nc(-c2ccc(-n3cnc(C)c3)c(OC)c2)nn1C
InChIInChI=1S/C21H22N6O2/c1-14-12-27(13-22-14)17-10-9-15(11-19(17)29-4)20-24-21(26(2)25-20)23-16-7-5-6-8-18(16)28-3/h5-13H,1-4H3,(H,23,24,25)
InChIKeyHNMOIKMJXNOXAI-UHFFFAOYSA-N
MW390.45 g/mol
LogP3.74
Rot. Bonds6

About 5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2-methoxyphenyl)-2-methyl-1,2,4-triazol-3-amine

5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2-methoxyphenyl)-2-methyl-1,2,4-triazol-3-amine (PubChem CID 67608205) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2-methoxyphenyl)-2-methyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2-methoxyphenyl)-2-methyl-1,2,4-triazol-3-amine
PubChem CID67608205
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2-methoxyphenyl)-2-methyl-1,2,4-triazol-3-amine
SMILESCOc1ccccc1Nc1nc(-c2ccc(-n3cnc(C)c3)c(OC)c2)nn1C
InChIInChI=1S/C21H22N6O2/c1-14-12-27(13-22-14)17-10-9-15(11-19(17)29-4)20-24-21(26(2)25-20)23-16-7-5-6-8-18(16)28-3/h5-13H,1-4H3,(H,23,24,25)
InChIKeyHNMOIKMJXNOXAI-UHFFFAOYSA-N
XLogP3.74
TPSA79.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2-methoxyphenyl)-2-methyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2-methoxyphenyl)-2-methyl-1,2,4-triazol-3-amine (CID 67608205) is 5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2-methoxyphenyl)-2-methyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2-methoxyphenyl)-2-methyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2-methoxyphenyl)-2-methyl-1,2,4-triazol-3-amine is COc1ccccc1Nc1nc(-c2ccc(-n3cnc(C)c3)c(OC)c2)nn1C.
What is the InChIKey of 5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2-methoxyphenyl)-2-methyl-1,2,4-triazol-3-amine?
The InChIKey is HNMOIKMJXNOXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-14-12-27(13-22-14)17-10-9-15(11-19(17)29-4)20-24-21(26(2)25-20)23-16-7-5-6-8-18(16)28-3/h5-13H,1-4H3,(H,23,24,25).
What are the key properties of 5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2-methoxyphenyl)-2-methyl-1,2,4-triazol-3-amine?
5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2-methoxyphenyl)-2-methyl-1,2,4-triazol-3-amine has a molecular weight of 390.45 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2-methoxyphenyl)-2-methyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 67608205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).