2-[3-benzyl-5-(furan-2-yl)triazol-4-yl]acetic acid

C15H13N3O3 — CID 174977878

IUPAC2-[3-benzyl-5-(furan-2-yl)triazol-4-yl]acetic acid
SMILESO=C(O)Cc1c(-c2ccco2)nnn1Cc1ccccc1
InChIInChI=1S/C15H13N3O3/c19-14(20)9-12-15(13-7-4-8-21-13)16-17-18(12)10-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,19,20)
InChIKeyZHQWNTTVRSLWCI-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.21
Rot. Bonds5

About 2-[3-benzyl-5-(furan-2-yl)triazol-4-yl]acetic acid

2-[3-benzyl-5-(furan-2-yl)triazol-4-yl]acetic acid (PubChem CID 174977878) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 2-[3-benzyl-5-(furan-2-yl)triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-benzyl-5-(furan-2-yl)triazol-4-yl]acetic acid
PubChem CID174977878
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Name2-[3-benzyl-5-(furan-2-yl)triazol-4-yl]acetic acid
SMILESO=C(O)Cc1c(-c2ccco2)nnn1Cc1ccccc1
InChIInChI=1S/C15H13N3O3/c19-14(20)9-12-15(13-7-4-8-21-13)16-17-18(12)10-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,19,20)
InChIKeyZHQWNTTVRSLWCI-UHFFFAOYSA-N
XLogP2.21
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-benzyl-5-(furan-2-yl)triazol-4-yl]acetic acid?
The IUPAC name of 2-[3-benzyl-5-(furan-2-yl)triazol-4-yl]acetic acid (CID 174977878) is 2-[3-benzyl-5-(furan-2-yl)triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3-benzyl-5-(furan-2-yl)triazol-4-yl]acetic acid?
The canonical SMILES for 2-[3-benzyl-5-(furan-2-yl)triazol-4-yl]acetic acid is O=C(O)Cc1c(-c2ccco2)nnn1Cc1ccccc1.
What is the InChIKey of 2-[3-benzyl-5-(furan-2-yl)triazol-4-yl]acetic acid?
The InChIKey is ZHQWNTTVRSLWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c19-14(20)9-12-15(13-7-4-8-21-13)16-17-18(12)10-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,19,20).
What are the key properties of 2-[3-benzyl-5-(furan-2-yl)triazol-4-yl]acetic acid?
2-[3-benzyl-5-(furan-2-yl)triazol-4-yl]acetic acid has a molecular weight of 283.29 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzyl-5-(furan-2-yl)triazol-4-yl]acetic acid is sourced from PubChem (CID 174977878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).