2-[4-[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]triazol-1-yl]acetic acid

C12H14N4O4 — CID 66288132

IUPAC2-[4-[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]triazol-1-yl]acetic acid
SMILESCc1occc1CN(C)C(=O)c1cn(CC(=O)O)nn1
InChIInChI=1S/C12H14N4O4/c1-8-9(3-4-20-8)5-15(2)12(19)10-6-16(14-13-10)7-11(17)18/h3-4,6H,5,7H2,1-2H3,(H,17,18)
InChIKeyDVASELYODLTYQO-UHFFFAOYSA-N
MW278.27 g/mol
LogP0.54
Rot. Bonds5

About 2-[4-[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]triazol-1-yl]acetic acid

2-[4-[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]triazol-1-yl]acetic acid (PubChem CID 66288132) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is 2-[4-[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]triazol-1-yl]acetic acid
PubChem CID66288132
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Name2-[4-[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]triazol-1-yl]acetic acid
SMILESCc1occc1CN(C)C(=O)c1cn(CC(=O)O)nn1
InChIInChI=1S/C12H14N4O4/c1-8-9(3-4-20-8)5-15(2)12(19)10-6-16(14-13-10)7-11(17)18/h3-4,6H,5,7H2,1-2H3,(H,17,18)
InChIKeyDVASELYODLTYQO-UHFFFAOYSA-N
XLogP0.54
TPSA101.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]triazol-1-yl]acetic acid
CID 66289613
2-[4-[methyl(thiophen-3-ylmethyl)carbamoyl]triazol-1-yl]acetic acid
CID 66289790
4-[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]pyridine-2-carboxylic acid
CID 115910403
2-[4-[methyl(pentyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288728
2-[4-[methyl(3-methylsulfanylpropyl)carbamoyl]triazol-1-yl]acetic acid
CID 114238096
N-methyl-N-[(2-methylfuran-3-yl)methyl]-1,3-thiazole-4-carboxamide
CID 63049964
6-chloro-N-methyl-N-[(2-methylfuran-3-yl)methyl]pyridine-2-carboxamide
CID 55052208
3-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]amino]propanoic acid
CID 61424514
2-[4-[methyl(2-propan-2-yloxyethyl)carbamoyl]triazol-1-yl]acetic acid
CID 81062076
2-[4-[methyl-(3-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288359
2-[4-[ethyl-(4-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288357
2-(dimethylamino)-N-methyl-N-[(2-methylfuran-3-yl)methyl]pyridine-3-carboxamide
CID 56819277

Frequently Asked Questions

What is the IUPAC name of 2-[4-[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]triazol-1-yl]acetic acid (CID 66288132) is 2-[4-[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]triazol-1-yl]acetic acid is Cc1occc1CN(C)C(=O)c1cn(CC(=O)O)nn1.
What is the InChIKey of 2-[4-[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]triazol-1-yl]acetic acid?
The InChIKey is DVASELYODLTYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4/c1-8-9(3-4-20-8)5-15(2)12(19)10-6-16(14-13-10)7-11(17)18/h3-4,6H,5,7H2,1-2H3,(H,17,18).
What are the key properties of 2-[4-[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]triazol-1-yl]acetic acid?
2-[4-[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]triazol-1-yl]acetic acid has a molecular weight of 278.27 g/mol, XLogP of 0.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 66288132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).