2-[4-[(6-methoxy-3-pyridinyl)methylcarbamoyl]triazol-1-yl]acetic acid

C12H13N5O4 — CID 66290431

IUPAC2-[4-[(6-methoxy-3-pyridinyl)methylcarbamoyl]triazol-1-yl]acetic acid
SMILESCOc1ccc(CNC(=O)c2cn(CC(=O)O)nn2)cn1
InChIInChI=1S/C12H13N5O4/c1-21-10-3-2-8(4-13-10)5-14-12(20)9-6-17(16-15-9)7-11(18)19/h2-4,6H,5,7H2,1H3,(H,14,20)(H,18,19)
InChIKeyXKNATSCKDVGFMG-UHFFFAOYSA-N
MW291.27 g/mol
LogP-0.30
Rot. Bonds6

About 2-[4-[(6-methoxy-3-pyridinyl)methylcarbamoyl]triazol-1-yl]acetic acid

2-[4-[(6-methoxy-3-pyridinyl)methylcarbamoyl]triazol-1-yl]acetic acid (PubChem CID 66290431) has the molecular formula C12H13N5O4 and a molecular weight of 291.27 g/mol. Its IUPAC name is 2-[4-[(6-methoxy-3-pyridinyl)methylcarbamoyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(6-methoxy-3-pyridinyl)methylcarbamoyl]triazol-1-yl]acetic acid
PubChem CID66290431
Molecular FormulaC12H13N5O4
Molecular Weight291.27 g/mol
Exact Mass291.10
IUPAC Name2-[4-[(6-methoxy-3-pyridinyl)methylcarbamoyl]triazol-1-yl]acetic acid
SMILESCOc1ccc(CNC(=O)c2cn(CC(=O)O)nn2)cn1
InChIInChI=1S/C12H13N5O4/c1-21-10-3-2-8(4-13-10)5-14-12(20)9-6-17(16-15-9)7-11(18)19/h2-4,6H,5,7H2,1H3,(H,14,20)(H,18,19)
InChIKeyXKNATSCKDVGFMG-UHFFFAOYSA-N
XLogP-0.30
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(1H-pyrazol-4-ylmethylcarbamoyl)triazol-1-yl]acetic acid
CID 66289594
1-N,4-N-bis[(6-methoxy-3-pyridinyl)methyl]benzene-1,4-dicarboxamide
CID 24646071
N-[(6-methoxy-3-pyridinyl)methyl]pyrazine-2-carboxamide
CID 51306029
5-chloro-N-[(6-methoxy-3-pyridinyl)methyl]pyrazine-2-carboxamide
CID 113264929
N-[(6-methoxy-3-pyridinyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137147431
2-[4-[(3-fluorophenyl)methylcarbamoyl]triazol-1-yl]acetic acid
CID 66288334
2-[4-[(5-ethylthiophen-2-yl)methylcarbamoyl]triazol-1-yl]acetic acid
CID 106005740
6-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]pyridine-2-carboxamide
CID 113323529
N-[(6-methoxy-3-pyridinyl)methyl]-4-phenylbenzamide
CID 24589971
6-amino-N-[(6-methoxy-3-pyridinyl)methyl]pyridine-3-carboxamide
CID 55152846
2-[4-[[(6-methoxy-3-pyridinyl)methylamino]methyl]triazol-1-yl]ethanol
CID 66269596
2-[4-[(1-methoxycyclobutyl)methylcarbamoyl]triazol-1-yl]acetic acid
CID 114120662

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-methoxy-3-pyridinyl)methylcarbamoyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(6-methoxy-3-pyridinyl)methylcarbamoyl]triazol-1-yl]acetic acid (CID 66290431) is 2-[4-[(6-methoxy-3-pyridinyl)methylcarbamoyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(6-methoxy-3-pyridinyl)methylcarbamoyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(6-methoxy-3-pyridinyl)methylcarbamoyl]triazol-1-yl]acetic acid is COc1ccc(CNC(=O)c2cn(CC(=O)O)nn2)cn1.
What is the InChIKey of 2-[4-[(6-methoxy-3-pyridinyl)methylcarbamoyl]triazol-1-yl]acetic acid?
The InChIKey is XKNATSCKDVGFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O4/c1-21-10-3-2-8(4-13-10)5-14-12(20)9-6-17(16-15-9)7-11(18)19/h2-4,6H,5,7H2,1H3,(H,14,20)(H,18,19).
What are the key properties of 2-[4-[(6-methoxy-3-pyridinyl)methylcarbamoyl]triazol-1-yl]acetic acid?
2-[4-[(6-methoxy-3-pyridinyl)methylcarbamoyl]triazol-1-yl]acetic acid has a molecular weight of 291.27 g/mol, XLogP of -0.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-methoxy-3-pyridinyl)methylcarbamoyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 66290431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).