2-[5-[2-(azocan-1-yl)ethyl]-3-(furan-2-yl)-1,2,4-triazol-1-yl]acetic acid

C17H24N4O3 — CID 74240957

IUPAC2-[5-[2-(azocan-1-yl)ethyl]-3-(furan-2-yl)-1,2,4-triazol-1-yl]acetic acid
SMILESO=C(O)Cn1nc(-c2ccco2)nc1CCN1CCCCCCC1
InChIInChI=1S/C17H24N4O3/c22-16(23)13-21-15(18-17(19-21)14-7-6-12-24-14)8-11-20-9-4-2-1-3-5-10-20/h6-7,12H,1-5,8-11,13H2,(H,22,23)
InChIKeyQTVOBONNOBUVDZ-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.43
Rot. Bonds6

About 2-[5-[2-(azocan-1-yl)ethyl]-3-(furan-2-yl)-1,2,4-triazol-1-yl]acetic acid

2-[5-[2-(azocan-1-yl)ethyl]-3-(furan-2-yl)-1,2,4-triazol-1-yl]acetic acid (PubChem CID 74240957) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is 2-[5-[2-(azocan-1-yl)ethyl]-3-(furan-2-yl)-1,2,4-triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-(azocan-1-yl)ethyl]-3-(furan-2-yl)-1,2,4-triazol-1-yl]acetic acid
PubChem CID74240957
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name2-[5-[2-(azocan-1-yl)ethyl]-3-(furan-2-yl)-1,2,4-triazol-1-yl]acetic acid
SMILESO=C(O)Cn1nc(-c2ccco2)nc1CCN1CCCCCCC1
InChIInChI=1S/C17H24N4O3/c22-16(23)13-21-15(18-17(19-21)14-7-6-12-24-14)8-11-20-9-4-2-1-3-5-10-20/h6-7,12H,1-5,8-11,13H2,(H,22,23)
InChIKeyQTVOBONNOBUVDZ-UHFFFAOYSA-N
XLogP2.43
TPSA84.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(azocan-1-yl)ethyl]-3-(furan-2-yl)-1,2,4-triazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[2-(azocan-1-yl)ethyl]-3-(furan-2-yl)-1,2,4-triazol-1-yl]acetic acid (CID 74240957) is 2-[5-[2-(azocan-1-yl)ethyl]-3-(furan-2-yl)-1,2,4-triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-(azocan-1-yl)ethyl]-3-(furan-2-yl)-1,2,4-triazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[2-(azocan-1-yl)ethyl]-3-(furan-2-yl)-1,2,4-triazol-1-yl]acetic acid is O=C(O)Cn1nc(-c2ccco2)nc1CCN1CCCCCCC1.
What is the InChIKey of 2-[5-[2-(azocan-1-yl)ethyl]-3-(furan-2-yl)-1,2,4-triazol-1-yl]acetic acid?
The InChIKey is QTVOBONNOBUVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3/c22-16(23)13-21-15(18-17(19-21)14-7-6-12-24-14)8-11-20-9-4-2-1-3-5-10-20/h6-7,12H,1-5,8-11,13H2,(H,22,23).
What are the key properties of 2-[5-[2-(azocan-1-yl)ethyl]-3-(furan-2-yl)-1,2,4-triazol-1-yl]acetic acid?
2-[5-[2-(azocan-1-yl)ethyl]-3-(furan-2-yl)-1,2,4-triazol-1-yl]acetic acid has a molecular weight of 332.40 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(azocan-1-yl)ethyl]-3-(furan-2-yl)-1,2,4-triazol-1-yl]acetic acid is sourced from PubChem (CID 74240957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).