3-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]-1-methylindole

C19H18N4O2 — CID 53342024

IUPAC3-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]-1-methylindole
SMILESCOc1ccc(-c2n[nH]c(-c3cn(C)c4ccccc34)n2)cc1OC
InChIInChI=1S/C19H18N4O2/c1-23-11-14(13-6-4-5-7-15(13)23)19-20-18(21-22-19)12-8-9-16(24-2)17(10-12)25-3/h4-11H,1-3H3,(H,20,21,22)
InChIKeyBERKZZKMBJLOOD-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.65
Rot. Bonds4

About 3-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]-1-methylindole

3-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]-1-methylindole (PubChem CID 53342024) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is 3-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]-1-methylindole.

Molecular Properties

Compound Name3-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]-1-methylindole
PubChem CID53342024
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Name3-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]-1-methylindole
SMILESCOc1ccc(-c2n[nH]c(-c3cn(C)c4ccccc34)n2)cc1OC
InChIInChI=1S/C19H18N4O2/c1-23-11-14(13-6-4-5-7-15(13)23)19-20-18(21-22-19)12-8-9-16(24-2)17(10-12)25-3/h4-11H,1-3H3,(H,20,21,22)
InChIKeyBERKZZKMBJLOOD-UHFFFAOYSA-N
XLogP3.65
TPSA64.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]-1-methylindole?
The IUPAC name of 3-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]-1-methylindole (CID 53342024) is 3-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]-1-methylindole.
What is the SMILES notation for 3-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]-1-methylindole?
The canonical SMILES for 3-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]-1-methylindole is COc1ccc(-c2n[nH]c(-c3cn(C)c4ccccc34)n2)cc1OC.
What is the InChIKey of 3-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]-1-methylindole?
The InChIKey is BERKZZKMBJLOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2/c1-23-11-14(13-6-4-5-7-15(13)23)19-20-18(21-22-19)12-8-9-16(24-2)17(10-12)25-3/h4-11H,1-3H3,(H,20,21,22).
What are the key properties of 3-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]-1-methylindole?
3-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]-1-methylindole has a molecular weight of 334.38 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]-1-methylindole is sourced from PubChem (CID 53342024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).