3-[4-[(5-propan-2-yl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid

C19H19N3O2 — CID 70275736

IUPAC3-[4-[(5-propan-2-yl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid
SMILESCC(C)c1ncnn1Cc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C19H19N3O2/c1-13(2)18-20-12-21-22(18)11-14-6-8-15(9-7-14)16-4-3-5-17(10-16)19(23)24/h3-10,12-13H,11H2,1-2H3,(H,23,24)
InChIKeyCDKBWZRWWCWLFM-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.82
Rot. Bonds5

About 3-[4-[(5-propan-2-yl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid

3-[4-[(5-propan-2-yl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid (PubChem CID 70275736) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 3-[4-[(5-propan-2-yl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[(5-propan-2-yl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid
PubChem CID70275736
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Name3-[4-[(5-propan-2-yl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid
SMILESCC(C)c1ncnn1Cc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C19H19N3O2/c1-13(2)18-20-12-21-22(18)11-14-6-8-15(9-7-14)16-4-3-5-17(10-16)19(23)24/h3-10,12-13H,11H2,1-2H3,(H,23,24)
InChIKeyCDKBWZRWWCWLFM-UHFFFAOYSA-N
XLogP3.82
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-propan-2-yl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 3-[4-[(5-propan-2-yl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid (CID 70275736) is 3-[4-[(5-propan-2-yl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[4-[(5-propan-2-yl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 3-[4-[(5-propan-2-yl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid is CC(C)c1ncnn1Cc1ccc(-c2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[4-[(5-propan-2-yl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid?
The InChIKey is CDKBWZRWWCWLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2/c1-13(2)18-20-12-21-22(18)11-14-6-8-15(9-7-14)16-4-3-5-17(10-16)19(23)24/h3-10,12-13H,11H2,1-2H3,(H,23,24).
What are the key properties of 3-[4-[(5-propan-2-yl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid?
3-[4-[(5-propan-2-yl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 321.38 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-propan-2-yl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 70275736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).