2-(triazol-1-ylmethyl)naphthalene-1-carboxylic acid

C14H11N3O2 — CID 68954128

IUPAC2-(triazol-1-ylmethyl)naphthalene-1-carboxylic acid
SMILESO=C(O)c1c(Cn2ccnn2)ccc2ccccc12
InChIInChI=1S/C14H11N3O2/c18-14(19)13-11(9-17-8-7-15-16-17)6-5-10-3-1-2-4-12(10)13/h1-8H,9H2,(H,18,19)
InChIKeyLAKSSMTWBOVLAJ-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.18
Rot. Bonds3

About 2-(triazol-1-ylmethyl)naphthalene-1-carboxylic acid

2-(triazol-1-ylmethyl)naphthalene-1-carboxylic acid (PubChem CID 68954128) has the molecular formula C14H11N3O2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 2-(triazol-1-ylmethyl)naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2-(triazol-1-ylmethyl)naphthalene-1-carboxylic acid
PubChem CID68954128
Molecular FormulaC14H11N3O2
Molecular Weight253.26 g/mol
Exact Mass253.09
IUPAC Name2-(triazol-1-ylmethyl)naphthalene-1-carboxylic acid
SMILESO=C(O)c1c(Cn2ccnn2)ccc2ccccc12
InChIInChI=1S/C14H11N3O2/c18-14(19)13-11(9-17-8-7-15-16-17)6-5-10-3-1-2-4-12(10)13/h1-8H,9H2,(H,18,19)
InChIKeyLAKSSMTWBOVLAJ-UHFFFAOYSA-N
XLogP2.18
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(triazol-1-ylmethyl)naphthalene-1-carboxylic acid?
The IUPAC name of 2-(triazol-1-ylmethyl)naphthalene-1-carboxylic acid (CID 68954128) is 2-(triazol-1-ylmethyl)naphthalene-1-carboxylic acid.
What is the SMILES notation for 2-(triazol-1-ylmethyl)naphthalene-1-carboxylic acid?
The canonical SMILES for 2-(triazol-1-ylmethyl)naphthalene-1-carboxylic acid is O=C(O)c1c(Cn2ccnn2)ccc2ccccc12.
What is the InChIKey of 2-(triazol-1-ylmethyl)naphthalene-1-carboxylic acid?
The InChIKey is LAKSSMTWBOVLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2/c18-14(19)13-11(9-17-8-7-15-16-17)6-5-10-3-1-2-4-12(10)13/h1-8H,9H2,(H,18,19).
What are the key properties of 2-(triazol-1-ylmethyl)naphthalene-1-carboxylic acid?
2-(triazol-1-ylmethyl)naphthalene-1-carboxylic acid has a molecular weight of 253.26 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(triazol-1-ylmethyl)naphthalene-1-carboxylic acid is sourced from PubChem (CID 68954128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).