2-[3-methyl-5-[(1S)-1-phenylpropyl]-1,2,4-triazol-1-yl]acetic acid

C14H17N3O2 — CID 97445482

IUPAC2-[3-methyl-5-[(1S)-1-phenylpropyl]-1,2,4-triazol-1-yl]acetic acid
SMILESCC[C@@H](c1ccccc1)c1nc(C)nn1CC(=O)O
InChIInChI=1S/C14H17N3O2/c1-3-12(11-7-5-4-6-8-11)14-15-10(2)16-17(14)9-13(18)19/h4-8,12H,3,9H2,1-2H3,(H,18,19)/t12-/m0/s1
InChIKeyNIOKSWGVYQMLOH-LBPRGKRZSA-N
MW259.31 g/mol
LogP2.21
Rot. Bonds5

About 2-[3-methyl-5-[(1S)-1-phenylpropyl]-1,2,4-triazol-1-yl]acetic acid

2-[3-methyl-5-[(1S)-1-phenylpropyl]-1,2,4-triazol-1-yl]acetic acid (PubChem CID 97445482) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-[3-methyl-5-[(1S)-1-phenylpropyl]-1,2,4-triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-methyl-5-[(1S)-1-phenylpropyl]-1,2,4-triazol-1-yl]acetic acid
PubChem CID97445482
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name2-[3-methyl-5-[(1S)-1-phenylpropyl]-1,2,4-triazol-1-yl]acetic acid
SMILESCC[C@@H](c1ccccc1)c1nc(C)nn1CC(=O)O
InChIInChI=1S/C14H17N3O2/c1-3-12(11-7-5-4-6-8-11)14-15-10(2)16-17(14)9-13(18)19/h4-8,12H,3,9H2,1-2H3,(H,18,19)/t12-/m0/s1
InChIKeyNIOKSWGVYQMLOH-LBPRGKRZSA-N
XLogP2.21
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-5-[(1S)-1-phenylpropyl]-1,2,4-triazol-1-yl]acetic acid?
The IUPAC name of 2-[3-methyl-5-[(1S)-1-phenylpropyl]-1,2,4-triazol-1-yl]acetic acid (CID 97445482) is 2-[3-methyl-5-[(1S)-1-phenylpropyl]-1,2,4-triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-methyl-5-[(1S)-1-phenylpropyl]-1,2,4-triazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-methyl-5-[(1S)-1-phenylpropyl]-1,2,4-triazol-1-yl]acetic acid is CC[C@@H](c1ccccc1)c1nc(C)nn1CC(=O)O.
What is the InChIKey of 2-[3-methyl-5-[(1S)-1-phenylpropyl]-1,2,4-triazol-1-yl]acetic acid?
The InChIKey is NIOKSWGVYQMLOH-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-3-12(11-7-5-4-6-8-11)14-15-10(2)16-17(14)9-13(18)19/h4-8,12H,3,9H2,1-2H3,(H,18,19)/t12-/m0/s1.
What are the key properties of 2-[3-methyl-5-[(1S)-1-phenylpropyl]-1,2,4-triazol-1-yl]acetic acid?
2-[3-methyl-5-[(1S)-1-phenylpropyl]-1,2,4-triazol-1-yl]acetic acid has a molecular weight of 259.31 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-5-[(1S)-1-phenylpropyl]-1,2,4-triazol-1-yl]acetic acid is sourced from PubChem (CID 97445482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).