2-[3-(oxolan-3-yl)-5-(1-phenylcyclopropyl)-1,2,4-triazol-1-yl]acetic acid

C17H19N3O3 — CID 74241790

IUPAC2-[3-(oxolan-3-yl)-5-(1-phenylcyclopropyl)-1,2,4-triazol-1-yl]acetic acid
SMILESO=C(O)Cn1nc(C2CCOC2)nc1C1(c2ccccc2)CC1
InChIInChI=1S/C17H19N3O3/c21-14(22)10-20-16(18-15(19-20)12-6-9-23-11-12)17(7-8-17)13-4-2-1-3-5-13/h1-5,12H,6-11H2,(H,21,22)
InChIKeyYNRBFMKJKXRKFJ-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.95
Rot. Bonds5

About 2-[3-(oxolan-3-yl)-5-(1-phenylcyclopropyl)-1,2,4-triazol-1-yl]acetic acid

2-[3-(oxolan-3-yl)-5-(1-phenylcyclopropyl)-1,2,4-triazol-1-yl]acetic acid (PubChem CID 74241790) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 2-[3-(oxolan-3-yl)-5-(1-phenylcyclopropyl)-1,2,4-triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(oxolan-3-yl)-5-(1-phenylcyclopropyl)-1,2,4-triazol-1-yl]acetic acid
PubChem CID74241790
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name2-[3-(oxolan-3-yl)-5-(1-phenylcyclopropyl)-1,2,4-triazol-1-yl]acetic acid
SMILESO=C(O)Cn1nc(C2CCOC2)nc1C1(c2ccccc2)CC1
InChIInChI=1S/C17H19N3O3/c21-14(22)10-20-16(18-15(19-20)12-6-9-23-11-12)17(7-8-17)13-4-2-1-3-5-13/h1-5,12H,6-11H2,(H,21,22)
InChIKeyYNRBFMKJKXRKFJ-UHFFFAOYSA-N
XLogP1.95
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(oxolan-3-yl)-5-(1-phenylcyclopropyl)-1,2,4-triazol-1-yl]acetic acid?
The IUPAC name of 2-[3-(oxolan-3-yl)-5-(1-phenylcyclopropyl)-1,2,4-triazol-1-yl]acetic acid (CID 74241790) is 2-[3-(oxolan-3-yl)-5-(1-phenylcyclopropyl)-1,2,4-triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(oxolan-3-yl)-5-(1-phenylcyclopropyl)-1,2,4-triazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(oxolan-3-yl)-5-(1-phenylcyclopropyl)-1,2,4-triazol-1-yl]acetic acid is O=C(O)Cn1nc(C2CCOC2)nc1C1(c2ccccc2)CC1.
What is the InChIKey of 2-[3-(oxolan-3-yl)-5-(1-phenylcyclopropyl)-1,2,4-triazol-1-yl]acetic acid?
The InChIKey is YNRBFMKJKXRKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c21-14(22)10-20-16(18-15(19-20)12-6-9-23-11-12)17(7-8-17)13-4-2-1-3-5-13/h1-5,12H,6-11H2,(H,21,22).
What are the key properties of 2-[3-(oxolan-3-yl)-5-(1-phenylcyclopropyl)-1,2,4-triazol-1-yl]acetic acid?
2-[3-(oxolan-3-yl)-5-(1-phenylcyclopropyl)-1,2,4-triazol-1-yl]acetic acid has a molecular weight of 313.36 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(oxolan-3-yl)-5-(1-phenylcyclopropyl)-1,2,4-triazol-1-yl]acetic acid is sourced from PubChem (CID 74241790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).