1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]indole-6-carboxylic acid

C14H14N4O2 — CID 102911797

IUPAC1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]indole-6-carboxylic acid
SMILESCc1nnc(Cn2ccc3ccc(C(=O)O)cc32)n1C
InChIInChI=1S/C14H14N4O2/c1-9-15-16-13(17(9)2)8-18-6-5-10-3-4-11(14(19)20)7-12(10)18/h3-7H,8H2,1-2H3,(H,19,20)
InChIKeyLREITNINXIMKLT-UHFFFAOYSA-N
MW270.29 g/mol
LogP1.82
Rot. Bonds3

About 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]indole-6-carboxylic acid

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]indole-6-carboxylic acid (PubChem CID 102911797) has the molecular formula C14H14N4O2 and a molecular weight of 270.29 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]indole-6-carboxylic acid.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]indole-6-carboxylic acid
PubChem CID102911797
Molecular FormulaC14H14N4O2
Molecular Weight270.29 g/mol
Exact Mass270.11
IUPAC Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]indole-6-carboxylic acid
SMILESCc1nnc(Cn2ccc3ccc(C(=O)O)cc32)n1C
InChIInChI=1S/C14H14N4O2/c1-9-15-16-13(17(9)2)8-18-6-5-10-3-4-11(14(19)20)7-12(10)18/h3-7H,8H2,1-2H3,(H,19,20)
InChIKeyLREITNINXIMKLT-UHFFFAOYSA-N
XLogP1.82
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]indole-6-carboxylic acid?
The IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]indole-6-carboxylic acid (CID 102911797) is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]indole-6-carboxylic acid.
What is the SMILES notation for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]indole-6-carboxylic acid?
The canonical SMILES for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]indole-6-carboxylic acid is Cc1nnc(Cn2ccc3ccc(C(=O)O)cc32)n1C.
What is the InChIKey of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]indole-6-carboxylic acid?
The InChIKey is LREITNINXIMKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2/c1-9-15-16-13(17(9)2)8-18-6-5-10-3-4-11(14(19)20)7-12(10)18/h3-7H,8H2,1-2H3,(H,19,20).
What are the key properties of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]indole-6-carboxylic acid?
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]indole-6-carboxylic acid has a molecular weight of 270.29 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]indole-6-carboxylic acid is sourced from PubChem (CID 102911797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).