3-[4-[(5-methyl-2-phenyltriazol-4-yl)methoxy]phenyl]butanoic acid

C20H21N3O3 — CID 70842789

IUPAC3-[4-[(5-methyl-2-phenyltriazol-4-yl)methoxy]phenyl]butanoic acid
SMILESCc1nn(-c2ccccc2)nc1COc1ccc(C(C)CC(=O)O)cc1
InChIInChI=1S/C20H21N3O3/c1-14(12-20(24)25)16-8-10-18(11-9-16)26-13-19-15(2)21-23(22-19)17-6-4-3-5-7-17/h3-11,14H,12-13H2,1-2H3,(H,24,25)
InChIKeyKSIIJUFWWQADHT-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.73
Rot. Bonds7

About 3-[4-[(5-methyl-2-phenyltriazol-4-yl)methoxy]phenyl]butanoic acid

3-[4-[(5-methyl-2-phenyltriazol-4-yl)methoxy]phenyl]butanoic acid (PubChem CID 70842789) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 3-[4-[(5-methyl-2-phenyltriazol-4-yl)methoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-[(5-methyl-2-phenyltriazol-4-yl)methoxy]phenyl]butanoic acid
PubChem CID70842789
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name3-[4-[(5-methyl-2-phenyltriazol-4-yl)methoxy]phenyl]butanoic acid
SMILESCc1nn(-c2ccccc2)nc1COc1ccc(C(C)CC(=O)O)cc1
InChIInChI=1S/C20H21N3O3/c1-14(12-20(24)25)16-8-10-18(11-9-16)26-13-19-15(2)21-23(22-19)17-6-4-3-5-7-17/h3-11,14H,12-13H2,1-2H3,(H,24,25)
InChIKeyKSIIJUFWWQADHT-UHFFFAOYSA-N
XLogP3.73
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-methyl-2-phenyltriazol-4-yl)methoxy]phenyl]butanoic acid?
The IUPAC name of 3-[4-[(5-methyl-2-phenyltriazol-4-yl)methoxy]phenyl]butanoic acid (CID 70842789) is 3-[4-[(5-methyl-2-phenyltriazol-4-yl)methoxy]phenyl]butanoic acid.
What is the SMILES notation for 3-[4-[(5-methyl-2-phenyltriazol-4-yl)methoxy]phenyl]butanoic acid?
The canonical SMILES for 3-[4-[(5-methyl-2-phenyltriazol-4-yl)methoxy]phenyl]butanoic acid is Cc1nn(-c2ccccc2)nc1COc1ccc(C(C)CC(=O)O)cc1.
What is the InChIKey of 3-[4-[(5-methyl-2-phenyltriazol-4-yl)methoxy]phenyl]butanoic acid?
The InChIKey is KSIIJUFWWQADHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-14(12-20(24)25)16-8-10-18(11-9-16)26-13-19-15(2)21-23(22-19)17-6-4-3-5-7-17/h3-11,14H,12-13H2,1-2H3,(H,24,25).
What are the key properties of 3-[4-[(5-methyl-2-phenyltriazol-4-yl)methoxy]phenyl]butanoic acid?
3-[4-[(5-methyl-2-phenyltriazol-4-yl)methoxy]phenyl]butanoic acid has a molecular weight of 351.41 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-methyl-2-phenyltriazol-4-yl)methoxy]phenyl]butanoic acid is sourced from PubChem (CID 70842789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).