2-[1-[2-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]acetic acid

C13H13N3O2 — CID 117359674

IUPAC2-[1-[2-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(c2ccccc2-n2cncn2)CC1
InChIInChI=1S/C13H13N3O2/c17-12(18)7-13(5-6-13)10-3-1-2-4-11(10)16-9-14-8-15-16/h1-4,8-9H,5-7H2,(H,17,18)
InChIKeyNRXOJPHJAOCFHV-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.77
Rot. Bonds4

About 2-[1-[2-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]acetic acid

2-[1-[2-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]acetic acid (PubChem CID 117359674) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 2-[1-[2-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]acetic acid
PubChem CID117359674
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name2-[1-[2-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(c2ccccc2-n2cncn2)CC1
InChIInChI=1S/C13H13N3O2/c17-12(18)7-13(5-6-13)10-3-1-2-4-11(10)16-9-14-8-15-16/h1-4,8-9H,5-7H2,(H,17,18)
InChIKeyNRXOJPHJAOCFHV-UHFFFAOYSA-N
XLogP1.77
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[2-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]acetic acid (CID 117359674) is 2-[1-[2-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[2-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[2-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]acetic acid is O=C(O)CC1(c2ccccc2-n2cncn2)CC1.
What is the InChIKey of 2-[1-[2-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]acetic acid?
The InChIKey is NRXOJPHJAOCFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c17-12(18)7-13(5-6-13)10-3-1-2-4-11(10)16-9-14-8-15-16/h1-4,8-9H,5-7H2,(H,17,18).
What are the key properties of 2-[1-[2-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]acetic acid?
2-[1-[2-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]acetic acid has a molecular weight of 243.27 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]acetic acid is sourced from PubChem (CID 117359674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).