5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-1H-1,2,4-triazol-3-amine

C23H27N7O2 — CID 46864276

IUPAC5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-1H-1,2,4-triazol-3-amine
SMILESCOc1cc(C)c(Nc2n[nH]c(-c3ccc(-n4cnc(C)c4)c(OC)n3)n2)cc1C(C)C
InChIInChI=1S/C23H27N7O2/c1-13(2)16-10-18(14(3)9-20(16)31-5)26-23-27-21(28-29-23)17-7-8-19(22(25-17)32-6)30-11-15(4)24-12-30/h7-13H,1-6H3,(H2,26,27,28,29)
InChIKeyLUCIXKFERUMWEG-UHFFFAOYSA-N
MW433.52 g/mol
LogP4.55
Rot. Bonds7

About 5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-1H-1,2,4-triazol-3-amine

5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-1H-1,2,4-triazol-3-amine (PubChem CID 46864276) has the molecular formula C23H27N7O2 and a molecular weight of 433.52 g/mol. Its IUPAC name is 5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-1H-1,2,4-triazol-3-amine
PubChem CID46864276
Molecular FormulaC23H27N7O2
Molecular Weight433.52 g/mol
Exact Mass433.22
IUPAC Name5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-1H-1,2,4-triazol-3-amine
SMILESCOc1cc(C)c(Nc2n[nH]c(-c3ccc(-n4cnc(C)c4)c(OC)n3)n2)cc1C(C)C
InChIInChI=1S/C23H27N7O2/c1-13(2)16-10-18(14(3)9-20(16)31-5)26-23-27-21(28-29-23)17-7-8-19(22(25-17)32-6)30-11-15(4)24-12-30/h7-13H,1-6H3,(H2,26,27,28,29)
InChIKeyLUCIXKFERUMWEG-UHFFFAOYSA-N
XLogP4.55
TPSA102.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-1H-1,2,4-triazol-3-amine (CID 46864276) is 5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-1H-1,2,4-triazol-3-amine is COc1cc(C)c(Nc2n[nH]c(-c3ccc(-n4cnc(C)c4)c(OC)n3)n2)cc1C(C)C.
What is the InChIKey of 5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-1H-1,2,4-triazol-3-amine?
The InChIKey is LUCIXKFERUMWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O2/c1-13(2)16-10-18(14(3)9-20(16)31-5)26-23-27-21(28-29-23)17-7-8-19(22(25-17)32-6)30-11-15(4)24-12-30/h7-13H,1-6H3,(H2,26,27,28,29).
What are the key properties of 5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-1H-1,2,4-triazol-3-amine?
5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-1H-1,2,4-triazol-3-amine has a molecular weight of 433.52 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 46864276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).