1-[(1-methyltriazol-4-yl)methyl]indole-4-carboxylic acid

C13H12N4O2 — CID 107043944

IUPAC1-[(1-methyltriazol-4-yl)methyl]indole-4-carboxylic acid
SMILESCn1cc(Cn2ccc3c(C(=O)O)cccc32)nn1
InChIInChI=1S/C13H12N4O2/c1-16-7-9(14-15-16)8-17-6-5-10-11(13(18)19)3-2-4-12(10)17/h2-7H,8H2,1H3,(H,18,19)
InChIKeyAAANBNYHVXMCFD-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.52
Rot. Bonds3

About 1-[(1-methyltriazol-4-yl)methyl]indole-4-carboxylic acid

1-[(1-methyltriazol-4-yl)methyl]indole-4-carboxylic acid (PubChem CID 107043944) has the molecular formula C13H12N4O2 and a molecular weight of 256.26 g/mol. Its IUPAC name is 1-[(1-methyltriazol-4-yl)methyl]indole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(1-methyltriazol-4-yl)methyl]indole-4-carboxylic acid
PubChem CID107043944
Molecular FormulaC13H12N4O2
Molecular Weight256.26 g/mol
Exact Mass256.10
IUPAC Name1-[(1-methyltriazol-4-yl)methyl]indole-4-carboxylic acid
SMILESCn1cc(Cn2ccc3c(C(=O)O)cccc32)nn1
InChIInChI=1S/C13H12N4O2/c1-16-7-9(14-15-16)8-17-6-5-10-11(13(18)19)3-2-4-12(10)17/h2-7H,8H2,1H3,(H,18,19)
InChIKeyAAANBNYHVXMCFD-UHFFFAOYSA-N
XLogP1.52
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1-methyltriazol-4-yl)methyl]indole-4-carbonitrile
CID 114015841
3-methyl-2-[(1-methyltriazol-4-yl)methoxy]benzoic acid
CID 107040940
1-[(5-ethylthiophen-2-yl)methyl]indole-4-carboxylic acid
CID 43316617
1-[(E)-but-2-enyl]indole-4-carboxylic acid
CID 43316639
1-[(Z)-3-chloro-2-methylprop-2-enyl]indole-4-carboxylic acid
CID 106438900
1-[(2-fluorophenyl)methyl]indole-4-carboxylic acid
CID 43316624
1-[2-(4-methylphenyl)ethyl]indole-4-carboxylic acid
CID 67086782
1-[(1-methylpyrazol-3-yl)methyl]indole-4-carbothioamide
CID 107919313
1-(1,3-thiazol-5-ylmethyl)indole-4-carboxylic acid
CID 112641074
1-(2-pyrrolidin-1-ylethyl)indole-4-carboxylic acid
CID 43316574
1-(2-propoxyethyl)indole-4-carboxylic acid
CID 106453856
1-(2-methylbutyl)indole-4-carboxylic acid
CID 62105505

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methyltriazol-4-yl)methyl]indole-4-carboxylic acid?
The IUPAC name of 1-[(1-methyltriazol-4-yl)methyl]indole-4-carboxylic acid (CID 107043944) is 1-[(1-methyltriazol-4-yl)methyl]indole-4-carboxylic acid.
What is the SMILES notation for 1-[(1-methyltriazol-4-yl)methyl]indole-4-carboxylic acid?
The canonical SMILES for 1-[(1-methyltriazol-4-yl)methyl]indole-4-carboxylic acid is Cn1cc(Cn2ccc3c(C(=O)O)cccc32)nn1.
What is the InChIKey of 1-[(1-methyltriazol-4-yl)methyl]indole-4-carboxylic acid?
The InChIKey is AAANBNYHVXMCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c1-16-7-9(14-15-16)8-17-6-5-10-11(13(18)19)3-2-4-12(10)17/h2-7H,8H2,1H3,(H,18,19).
What are the key properties of 1-[(1-methyltriazol-4-yl)methyl]indole-4-carboxylic acid?
1-[(1-methyltriazol-4-yl)methyl]indole-4-carboxylic acid has a molecular weight of 256.26 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methyltriazol-4-yl)methyl]indole-4-carboxylic acid is sourced from PubChem (CID 107043944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).