3-(3-benzyltriazol-4-yl)-2-methylpropanoic acid

C13H15N3O2 — CID 84705120

IUPAC3-(3-benzyltriazol-4-yl)-2-methylpropanoic acid
SMILESCC(Cc1cnnn1Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H15N3O2/c1-10(13(17)18)7-12-8-14-15-16(12)9-11-5-3-2-4-6-11/h2-6,8,10H,7,9H2,1H3,(H,17,18)
InChIKeyMQTMZIBKAXUUJR-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.59
Rot. Bonds5

About 3-(3-benzyltriazol-4-yl)-2-methylpropanoic acid

3-(3-benzyltriazol-4-yl)-2-methylpropanoic acid (PubChem CID 84705120) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-(3-benzyltriazol-4-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(3-benzyltriazol-4-yl)-2-methylpropanoic acid
PubChem CID84705120
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name3-(3-benzyltriazol-4-yl)-2-methylpropanoic acid
SMILESCC(Cc1cnnn1Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H15N3O2/c1-10(13(17)18)7-12-8-14-15-16(12)9-11-5-3-2-4-6-11/h2-6,8,10H,7,9H2,1H3,(H,17,18)
InChIKeyMQTMZIBKAXUUJR-UHFFFAOYSA-N
XLogP1.59
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-benzyltriazol-4-yl)propanoic acid
CID 83644743
3-[3-(4-chlorophenyl)triazol-4-yl]-2-methylpropanoic acid
CID 117167425
3-(3-benzyltriazol-4-yl)propan-1-ol
CID 178053444
2-[(3-benzyltriazol-4-yl)methoxycarbonylamino]-2-phenylacetic acid
CID 146286819
calcium 2-methyl-3-phenylpropanoic acid
CID 51348696
ethane;2-methyl-3-phenylpropanoic acid
CID 90856303
2-(3-benzyltriazol-4-yl)ethanamine;hydrochloride
CID 90489043
methyl (2R)-2-[(3-benzyltriazol-4-yl)methoxycarbonylamino]-2-phenylacetate
CID 146286822
methyl 3-benzyltriazole-4-carboxylate
CID 12651410
3-[3-(4-bromophenyl)triazol-4-yl]-2-methylpropanoic acid
CID 117167426
3-(3-benzyltriazol-4-yl)propan-1-amine
CID 84681932
3-(1-benzylimidazol-2-yl)-2-methylpropanoic acid
CID 84704499

Frequently Asked Questions

What is the IUPAC name of 3-(3-benzyltriazol-4-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(3-benzyltriazol-4-yl)-2-methylpropanoic acid (CID 84705120) is 3-(3-benzyltriazol-4-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(3-benzyltriazol-4-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(3-benzyltriazol-4-yl)-2-methylpropanoic acid is CC(Cc1cnnn1Cc1ccccc1)C(=O)O.
What is the InChIKey of 3-(3-benzyltriazol-4-yl)-2-methylpropanoic acid?
The InChIKey is MQTMZIBKAXUUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-10(13(17)18)7-12-8-14-15-16(12)9-11-5-3-2-4-6-11/h2-6,8,10H,7,9H2,1H3,(H,17,18).
What are the key properties of 3-(3-benzyltriazol-4-yl)-2-methylpropanoic acid?
3-(3-benzyltriazol-4-yl)-2-methylpropanoic acid has a molecular weight of 245.28 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-benzyltriazol-4-yl)-2-methylpropanoic acid is sourced from PubChem (CID 84705120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).