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

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

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Launch Full Analysis

Related Compounds

[5-Furan-2-yl-4-(3-methoxy-propyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid cyclohexyl ester
CID 653294
1-acetyl-3-(2-furyl)-1H-1,2,4-triazol-5-amine
CID 757187
1-butyryl-3-(2-furyl)-1H-1,2,4-triazol-5-amine
CID 757193
(5-Furan-2-yl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid ethyl ester
CID 653710
3-(2-furyl)-1-propionyl-1H-1,2,4-triazol-5-amine
CID 757189
(5-Furan-2-yl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid cyclohexyl ester
CID 855760
5-[5-[(dimethylamino)methyl]furan-2-yl]-1H-1,2,4-triazol-3-amine
CID 13676594
5H-Pyrrolo(2,1-c)-1,2,4-triazole, 6,7-dihydro-3-(2-furanyl)-
CID 3060512
8H-1,2,4-Triazolo(3,4-c)(1,4)oxazine, 5,6-dihydro-3-(2-furanyl)-
CID 3060515
(E)-1-N'-[[3-[5-[(dimethylamino)methyl]furan-2-yl]-1H-1,2,4-triazol-5-yl]methyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 13676600
2-[2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-N-(furan-2-ylmethyl)-N-methylacetamide
CID 53587864
2-[2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 53599565

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).