2-(5-benzyl-1H-1,2,4-triazol-3-yl)-3,3-dicyclopropylpropanoic acid

C18H21N3O2 — CID 168849077

IUPAC2-(5-benzyl-1H-1,2,4-triazol-3-yl)-3,3-dicyclopropylpropanoic acid
SMILESO=C(O)C(c1n[nH]c(Cc2ccccc2)n1)C(C1CC1)C1CC1
InChIInChI=1S/C18H21N3O2/c22-18(23)16(15(12-6-7-12)13-8-9-13)17-19-14(20-21-17)10-11-4-2-1-3-5-11/h1-5,12-13,15-16H,6-10H2,(H,22,23)(H,19,20,21)
InChIKeyMUCFFIMNEKKJTJ-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.00
Rot. Bonds7

About 2-(5-benzyl-1H-1,2,4-triazol-3-yl)-3,3-dicyclopropylpropanoic acid

2-(5-benzyl-1H-1,2,4-triazol-3-yl)-3,3-dicyclopropylpropanoic acid (PubChem CID 168849077) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-(5-benzyl-1H-1,2,4-triazol-3-yl)-3,3-dicyclopropylpropanoic acid.

Molecular Properties

Compound Name2-(5-benzyl-1H-1,2,4-triazol-3-yl)-3,3-dicyclopropylpropanoic acid
PubChem CID168849077
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name2-(5-benzyl-1H-1,2,4-triazol-3-yl)-3,3-dicyclopropylpropanoic acid
SMILESO=C(O)C(c1n[nH]c(Cc2ccccc2)n1)C(C1CC1)C1CC1
InChIInChI=1S/C18H21N3O2/c22-18(23)16(15(12-6-7-12)13-8-9-13)17-19-14(20-21-17)10-11-4-2-1-3-5-11/h1-5,12-13,15-16H,6-10H2,(H,22,23)(H,19,20,21)
InChIKeyMUCFFIMNEKKJTJ-UHFFFAOYSA-N
XLogP3.00
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-benzyl-1H-1,2,4-triazol-3-yl)-3,3-dicyclopropylpropanoic acid?
The IUPAC name of 2-(5-benzyl-1H-1,2,4-triazol-3-yl)-3,3-dicyclopropylpropanoic acid (CID 168849077) is 2-(5-benzyl-1H-1,2,4-triazol-3-yl)-3,3-dicyclopropylpropanoic acid.
What is the SMILES notation for 2-(5-benzyl-1H-1,2,4-triazol-3-yl)-3,3-dicyclopropylpropanoic acid?
The canonical SMILES for 2-(5-benzyl-1H-1,2,4-triazol-3-yl)-3,3-dicyclopropylpropanoic acid is O=C(O)C(c1n[nH]c(Cc2ccccc2)n1)C(C1CC1)C1CC1.
What is the InChIKey of 2-(5-benzyl-1H-1,2,4-triazol-3-yl)-3,3-dicyclopropylpropanoic acid?
The InChIKey is MUCFFIMNEKKJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c22-18(23)16(15(12-6-7-12)13-8-9-13)17-19-14(20-21-17)10-11-4-2-1-3-5-11/h1-5,12-13,15-16H,6-10H2,(H,22,23)(H,19,20,21).
What are the key properties of 2-(5-benzyl-1H-1,2,4-triazol-3-yl)-3,3-dicyclopropylpropanoic acid?
2-(5-benzyl-1H-1,2,4-triazol-3-yl)-3,3-dicyclopropylpropanoic acid has a molecular weight of 311.38 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-benzyl-1H-1,2,4-triazol-3-yl)-3,3-dicyclopropylpropanoic acid is sourced from PubChem (CID 168849077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).