[1-(3,5-dimethylphenyl)triazol-4-yl]methyl 1H-indole-2-carboxylate

C20H18N4O2 — CID 127033492

IUPAC[1-(3,5-dimethylphenyl)triazol-4-yl]methyl 1H-indole-2-carboxylate
SMILESCc1cc(C)cc(-n2cc(COC(=O)c3cc4ccccc4[nH]3)nn2)c1
InChIInChI=1S/C20H18N4O2/c1-13-7-14(2)9-17(8-13)24-11-16(22-23-24)12-26-20(25)19-10-15-5-3-4-6-18(15)21-19/h3-11,21H,12H2,1-2H3
InChIKeyYUDFNWBHKMAIAV-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.72
Rot. Bonds4

About [1-(3,5-dimethylphenyl)triazol-4-yl]methyl 1H-indole-2-carboxylate

[1-(3,5-dimethylphenyl)triazol-4-yl]methyl 1H-indole-2-carboxylate (PubChem CID 127033492) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is [1-(3,5-dimethylphenyl)triazol-4-yl]methyl 1H-indole-2-carboxylate.

Molecular Properties

Compound Name[1-(3,5-dimethylphenyl)triazol-4-yl]methyl 1H-indole-2-carboxylate
PubChem CID127033492
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name[1-(3,5-dimethylphenyl)triazol-4-yl]methyl 1H-indole-2-carboxylate
SMILESCc1cc(C)cc(-n2cc(COC(=O)c3cc4ccccc4[nH]3)nn2)c1
InChIInChI=1S/C20H18N4O2/c1-13-7-14(2)9-17(8-13)24-11-16(22-23-24)12-26-20(25)19-10-15-5-3-4-6-18(15)21-19/h3-11,21H,12H2,1-2H3
InChIKeyYUDFNWBHKMAIAV-UHFFFAOYSA-N
XLogP3.72
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(3,5-dimethylphenyl)triazol-4-yl]methyl 1H-indole-2-carboxylate?
The IUPAC name of [1-(3,5-dimethylphenyl)triazol-4-yl]methyl 1H-indole-2-carboxylate (CID 127033492) is [1-(3,5-dimethylphenyl)triazol-4-yl]methyl 1H-indole-2-carboxylate.
What is the SMILES notation for [1-(3,5-dimethylphenyl)triazol-4-yl]methyl 1H-indole-2-carboxylate?
The canonical SMILES for [1-(3,5-dimethylphenyl)triazol-4-yl]methyl 1H-indole-2-carboxylate is Cc1cc(C)cc(-n2cc(COC(=O)c3cc4ccccc4[nH]3)nn2)c1.
What is the InChIKey of [1-(3,5-dimethylphenyl)triazol-4-yl]methyl 1H-indole-2-carboxylate?
The InChIKey is YUDFNWBHKMAIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-13-7-14(2)9-17(8-13)24-11-16(22-23-24)12-26-20(25)19-10-15-5-3-4-6-18(15)21-19/h3-11,21H,12H2,1-2H3.
What are the key properties of [1-(3,5-dimethylphenyl)triazol-4-yl]methyl 1H-indole-2-carboxylate?
[1-(3,5-dimethylphenyl)triazol-4-yl]methyl 1H-indole-2-carboxylate has a molecular weight of 346.39 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-dimethylphenyl)triazol-4-yl]methyl 1H-indole-2-carboxylate is sourced from PubChem (CID 127033492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).