1,3-dimethyl-5-[3-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]indole

C22H24N4O3 — CID 58013281

IUPAC1,3-dimethyl-5-[3-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]indole
SMILESCOc1cc(-c2nc(C)nn2-c2ccc3c(c2)c(C)cn3C)cc(OC)c1OC
InChIInChI=1S/C22H24N4O3/c1-13-12-25(3)18-8-7-16(11-17(13)18)26-22(23-14(2)24-26)15-9-19(27-4)21(29-6)20(10-15)28-5/h7-12H,1-6H3
InChIKeyASGFIBKXEVBZCS-UHFFFAOYSA-N
MW392.46 g/mol
LogP4.07
Rot. Bonds5

About 1,3-dimethyl-5-[3-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]indole

1,3-dimethyl-5-[3-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]indole (PubChem CID 58013281) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 1,3-dimethyl-5-[3-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]indole.

Molecular Properties

Compound Name1,3-dimethyl-5-[3-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]indole
PubChem CID58013281
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name1,3-dimethyl-5-[3-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]indole
SMILESCOc1cc(-c2nc(C)nn2-c2ccc3c(c2)c(C)cn3C)cc(OC)c1OC
InChIInChI=1S/C22H24N4O3/c1-13-12-25(3)18-8-7-16(11-17(13)18)26-22(23-14(2)24-26)15-9-19(27-4)21(29-6)20(10-15)28-5/h7-12H,1-6H3
InChIKeyASGFIBKXEVBZCS-UHFFFAOYSA-N
XLogP4.07
TPSA63.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[3-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]indole?
The IUPAC name of 1,3-dimethyl-5-[3-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]indole (CID 58013281) is 1,3-dimethyl-5-[3-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]indole.
What is the SMILES notation for 1,3-dimethyl-5-[3-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]indole?
The canonical SMILES for 1,3-dimethyl-5-[3-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]indole is COc1cc(-c2nc(C)nn2-c2ccc3c(c2)c(C)cn3C)cc(OC)c1OC.
What is the InChIKey of 1,3-dimethyl-5-[3-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]indole?
The InChIKey is ASGFIBKXEVBZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-13-12-25(3)18-8-7-16(11-17(13)18)26-22(23-14(2)24-26)15-9-19(27-4)21(29-6)20(10-15)28-5/h7-12H,1-6H3.
What are the key properties of 1,3-dimethyl-5-[3-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]indole?
1,3-dimethyl-5-[3-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]indole has a molecular weight of 392.46 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[3-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]indole is sourced from PubChem (CID 58013281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).