4-(4-naphthalen-1-yltriazol-1-yl)benzoic acid

C19H13N3O2 — CID 66616177

IUPAC4-(4-naphthalen-1-yltriazol-1-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2cc(-c3cccc4ccccc34)nn2)cc1
InChIInChI=1S/C19H13N3O2/c23-19(24)14-8-10-15(11-9-14)22-12-18(20-21-22)17-7-3-5-13-4-1-2-6-16(13)17/h1-12H,(H,23,24)
InChIKeyJGGPZSGHVMVHPB-UHFFFAOYSA-N
MW315.33 g/mol
LogP3.79
Rot. Bonds3

About 4-(4-naphthalen-1-yltriazol-1-yl)benzoic acid

4-(4-naphthalen-1-yltriazol-1-yl)benzoic acid (PubChem CID 66616177) has the molecular formula C19H13N3O2 and a molecular weight of 315.33 g/mol. Its IUPAC name is 4-(4-naphthalen-1-yltriazol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(4-naphthalen-1-yltriazol-1-yl)benzoic acid
PubChem CID66616177
Molecular FormulaC19H13N3O2
Molecular Weight315.33 g/mol
Exact Mass315.10
IUPAC Name4-(4-naphthalen-1-yltriazol-1-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2cc(-c3cccc4ccccc34)nn2)cc1
InChIInChI=1S/C19H13N3O2/c23-19(24)14-8-10-15(11-9-14)22-12-18(20-21-22)17-7-3-5-13-4-1-2-6-16(13)17/h1-12H,(H,23,24)
InChIKeyJGGPZSGHVMVHPB-UHFFFAOYSA-N
XLogP3.79
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-naphthalen-1-yltriazol-1-yl)benzoic acid?
The IUPAC name of 4-(4-naphthalen-1-yltriazol-1-yl)benzoic acid (CID 66616177) is 4-(4-naphthalen-1-yltriazol-1-yl)benzoic acid.
What is the SMILES notation for 4-(4-naphthalen-1-yltriazol-1-yl)benzoic acid?
The canonical SMILES for 4-(4-naphthalen-1-yltriazol-1-yl)benzoic acid is O=C(O)c1ccc(-n2cc(-c3cccc4ccccc34)nn2)cc1.
What is the InChIKey of 4-(4-naphthalen-1-yltriazol-1-yl)benzoic acid?
The InChIKey is JGGPZSGHVMVHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O2/c23-19(24)14-8-10-15(11-9-14)22-12-18(20-21-22)17-7-3-5-13-4-1-2-6-16(13)17/h1-12H,(H,23,24).
What are the key properties of 4-(4-naphthalen-1-yltriazol-1-yl)benzoic acid?
4-(4-naphthalen-1-yltriazol-1-yl)benzoic acid has a molecular weight of 315.33 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-naphthalen-1-yltriazol-1-yl)benzoic acid is sourced from PubChem (CID 66616177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).