1-[[1-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]triazol-4-yl]methyl]indole-2-carboxylic acid

C19H21N7O2 — CID 167746113

IUPAC1-[[1-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]triazol-4-yl]methyl]indole-2-carboxylic acid
SMILESCC(C)(C)c1n[nH]c(Cn2cc(Cn3c(C(=O)O)cc4ccccc43)nn2)n1
InChIInChI=1S/C19H21N7O2/c1-19(2,3)18-20-16(22-23-18)11-25-9-13(21-24-25)10-26-14-7-5-4-6-12(14)8-15(26)17(27)28/h4-9H,10-11H2,1-3H3,(H,27,28)(H,20,22,23)
InChIKeyPETLSVYMXXFKNX-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.44
Rot. Bonds5

About 1-[[1-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]triazol-4-yl]methyl]indole-2-carboxylic acid

1-[[1-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]triazol-4-yl]methyl]indole-2-carboxylic acid (PubChem CID 167746113) has the molecular formula C19H21N7O2 and a molecular weight of 379.42 g/mol. Its IUPAC name is 1-[[1-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]triazol-4-yl]methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[[1-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]triazol-4-yl]methyl]indole-2-carboxylic acid
PubChem CID167746113
Molecular FormulaC19H21N7O2
Molecular Weight379.42 g/mol
Exact Mass379.18
IUPAC Name1-[[1-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]triazol-4-yl]methyl]indole-2-carboxylic acid
SMILESCC(C)(C)c1n[nH]c(Cn2cc(Cn3c(C(=O)O)cc4ccccc43)nn2)n1
InChIInChI=1S/C19H21N7O2/c1-19(2,3)18-20-16(22-23-18)11-25-9-13(21-24-25)10-26-14-7-5-4-6-12(14)8-15(26)17(27)28/h4-9H,10-11H2,1-3H3,(H,27,28)(H,20,22,23)
InChIKeyPETLSVYMXXFKNX-UHFFFAOYSA-N
XLogP2.44
TPSA114.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]triazol-4-yl]methyl]indole-2-carboxylic acid?
The IUPAC name of 1-[[1-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]triazol-4-yl]methyl]indole-2-carboxylic acid (CID 167746113) is 1-[[1-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]triazol-4-yl]methyl]indole-2-carboxylic acid.
What is the SMILES notation for 1-[[1-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]triazol-4-yl]methyl]indole-2-carboxylic acid?
The canonical SMILES for 1-[[1-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]triazol-4-yl]methyl]indole-2-carboxylic acid is CC(C)(C)c1n[nH]c(Cn2cc(Cn3c(C(=O)O)cc4ccccc43)nn2)n1.
What is the InChIKey of 1-[[1-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]triazol-4-yl]methyl]indole-2-carboxylic acid?
The InChIKey is PETLSVYMXXFKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O2/c1-19(2,3)18-20-16(22-23-18)11-25-9-13(21-24-25)10-26-14-7-5-4-6-12(14)8-15(26)17(27)28/h4-9H,10-11H2,1-3H3,(H,27,28)(H,20,22,23).
What are the key properties of 1-[[1-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]triazol-4-yl]methyl]indole-2-carboxylic acid?
1-[[1-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]triazol-4-yl]methyl]indole-2-carboxylic acid has a molecular weight of 379.42 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]triazol-4-yl]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 167746113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).