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

C12H16N4O3 — CID 72895955

IUPAC2-[5-[5-[(dimethylamino)methyl]furan-2-yl]-3-methyl-1,2,4-triazol-1-yl]acetic acid
SMILESCc1nc(-c2ccc(CN(C)C)o2)n(CC(=O)O)n1
InChIInChI=1S/C12H16N4O3/c1-8-13-12(16(14-8)7-11(17)18)10-5-4-9(19-10)6-15(2)3/h4-5H,6-7H2,1-3H3,(H,17,18)
InChIKeyKSTUTTIYDDQWOO-UHFFFAOYSA-N
MW264.29 g/mol
LogP0.99
Rot. Bonds5

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

2-[5-[5-[(dimethylamino)methyl]furan-2-yl]-3-methyl-1,2,4-triazol-1-yl]acetic acid (PubChem CID 72895955) has the molecular formula C12H16N4O3 and a molecular weight of 264.29 g/mol. Its IUPAC name is 2-[5-[5-[(dimethylamino)methyl]furan-2-yl]-3-methyl-1,2,4-triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[5-[(dimethylamino)methyl]furan-2-yl]-3-methyl-1,2,4-triazol-1-yl]acetic acid
PubChem CID72895955
Molecular FormulaC12H16N4O3
Molecular Weight264.29 g/mol
Exact Mass264.12
IUPAC Name2-[5-[5-[(dimethylamino)methyl]furan-2-yl]-3-methyl-1,2,4-triazol-1-yl]acetic acid
SMILESCc1nc(-c2ccc(CN(C)C)o2)n(CC(=O)O)n1
InChIInChI=1S/C12H16N4O3/c1-8-13-12(16(14-8)7-11(17)18)10-5-4-9(19-10)6-15(2)3/h4-5H,6-7H2,1-3H3,(H,17,18)
InChIKeyKSTUTTIYDDQWOO-UHFFFAOYSA-N
XLogP0.99
TPSA84.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[(dimethylamino)methyl]furan-2-yl]-3-methyl-1,2,4-triazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[5-[(dimethylamino)methyl]furan-2-yl]-3-methyl-1,2,4-triazol-1-yl]acetic acid (CID 72895955) is 2-[5-[5-[(dimethylamino)methyl]furan-2-yl]-3-methyl-1,2,4-triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[5-[(dimethylamino)methyl]furan-2-yl]-3-methyl-1,2,4-triazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[5-[(dimethylamino)methyl]furan-2-yl]-3-methyl-1,2,4-triazol-1-yl]acetic acid is Cc1nc(-c2ccc(CN(C)C)o2)n(CC(=O)O)n1.
What is the InChIKey of 2-[5-[5-[(dimethylamino)methyl]furan-2-yl]-3-methyl-1,2,4-triazol-1-yl]acetic acid?
The InChIKey is KSTUTTIYDDQWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-8-13-12(16(14-8)7-11(17)18)10-5-4-9(19-10)6-15(2)3/h4-5H,6-7H2,1-3H3,(H,17,18).
What are the key properties of 2-[5-[5-[(dimethylamino)methyl]furan-2-yl]-3-methyl-1,2,4-triazol-1-yl]acetic acid?
2-[5-[5-[(dimethylamino)methyl]furan-2-yl]-3-methyl-1,2,4-triazol-1-yl]acetic acid has a molecular weight of 264.29 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-[(dimethylamino)methyl]furan-2-yl]-3-methyl-1,2,4-triazol-1-yl]acetic acid is sourced from PubChem (CID 72895955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).