5-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-5-oxopentanoic acid

C9H14N4O3 — CID 61004543

IUPAC5-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-5-oxopentanoic acid
SMILESCn1cnnc1CNC(=O)CCCC(=O)O
InChIInChI=1S/C9H14N4O3/c1-13-6-11-12-7(13)5-10-8(14)3-2-4-9(15)16/h6H,2-5H2,1H3,(H,10,14)(H,15,16)
InChIKeySOHNCNXEXQWKIO-UHFFFAOYSA-N
MW226.24 g/mol
LogP-0.31
Rot. Bonds6

About 5-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-5-oxopentanoic acid

5-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-5-oxopentanoic acid (PubChem CID 61004543) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is 5-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-5-oxopentanoic acid
PubChem CID61004543
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name5-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-5-oxopentanoic acid
SMILESCn1cnnc1CNC(=O)CCCC(=O)O
InChIInChI=1S/C9H14N4O3/c1-13-6-11-12-7(13)5-10-8(14)3-2-4-9(15)16/h6H,2-5H2,1H3,(H,10,14)(H,15,16)
InChIKeySOHNCNXEXQWKIO-UHFFFAOYSA-N
XLogP-0.31
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-Methyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid
CID 55201525
5-oxo-5-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pentanoic acid
CID 64547761
(2S)-2-amino-5-[(2-methyl-1,2,4-triazol-3-yl)methylamino]pentanoic acid
CID 67356094
2-Amino-5-[(2-methyl-1,2,4-triazol-3-yl)methylamino]pentanoic acid
CID 67356098
(2S)-2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pentanoic acid
CID 67358000
2-Amino-5-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pentanoic acid
CID 67358003
5-Oxo-5-{[2-(1H-1,2,4-triazol-1-YL)ethyl]amino}pentanoic acid
CID 123262926
5-[(5-methyl-1H-1,2,4-triazol-3-yl)methylamino]-5-oxopentanoic acid
CID 155745267
5-[1-(4-Methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid
CID 54867804
6-[1-(4-Methyl-1,2,4-triazol-3-yl)ethylamino]-6-oxohexanoic acid
CID 54867805
2-[1-(4-Methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 54867814
5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-5-oxopentanoic acid
CID 54868275

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-5-oxopentanoic acid?
The IUPAC name of 5-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-5-oxopentanoic acid (CID 61004543) is 5-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-5-oxopentanoic acid is Cn1cnnc1CNC(=O)CCCC(=O)O.
What is the InChIKey of 5-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-5-oxopentanoic acid?
The InChIKey is SOHNCNXEXQWKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-13-6-11-12-7(13)5-10-8(14)3-2-4-9(15)16/h6H,2-5H2,1H3,(H,10,14)(H,15,16).
What are the key properties of 5-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-5-oxopentanoic acid?
5-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-5-oxopentanoic acid has a molecular weight of 226.24 g/mol, XLogP of -0.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 61004543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).