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

C9H14N4O3 — CID 155745267

IUPAC5-[(5-methyl-1H-1,2,4-triazol-3-yl)methylamino]-5-oxopentanoic acid
SMILESCc1nc(CNC(=O)CCCC(=O)O)n[nH]1
InChIInChI=1S/C9H14N4O3/c1-6-11-7(13-12-6)5-10-8(14)3-2-4-9(15)16/h2-5H2,1H3,(H,10,14)(H,15,16)(H,11,12,13)
InChIKeyUIAWCBORDZKGHV-UHFFFAOYSA-N
MW226.24 g/mol
LogP-0.02
Rot. Bonds6

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

5-[(5-methyl-1H-1,2,4-triazol-3-yl)methylamino]-5-oxopentanoic acid (PubChem CID 155745267) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is 5-[(5-methyl-1H-1,2,4-triazol-3-yl)methylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(5-methyl-1H-1,2,4-triazol-3-yl)methylamino]-5-oxopentanoic acid
PubChem CID155745267
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name5-[(5-methyl-1H-1,2,4-triazol-3-yl)methylamino]-5-oxopentanoic acid
SMILESCc1nc(CNC(=O)CCCC(=O)O)n[nH]1
InChIInChI=1S/C9H14N4O3/c1-6-11-7(13-12-6)5-10-8(14)3-2-4-9(15)16/h2-5H2,1H3,(H,10,14)(H,15,16)(H,11,12,13)
InChIKeyUIAWCBORDZKGHV-UHFFFAOYSA-N
XLogP-0.02
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]pentanoic acid
CID 119234455
5-oxo-5-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pentanoic acid
CID 64547761
5-[1-(4-Methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid
CID 54867804
6-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]hexanoic acid
CID 55115002
5-oxo-5-(1H-1,2,4-triazol-5-ylmethylamino)pentanoic acid
CID 60977809
6-oxo-6-(1H-1,2,4-triazol-5-ylmethylamino)hexanoic acid
CID 60978215
2-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 60978335
5-[(4-Methyl-1,2,4-triazol-3-yl)methylamino]-5-oxopentanoic acid
CID 61004543
2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]pentanoic acid
CID 62792835
5-amino-2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-5-oxopentanoic acid
CID 62794021
(2S)-5-amino-2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-5-oxopentanoic acid
CID 62794547
3,3-dimethyl-5-oxo-5-(1H-1,2,4-triazol-5-ylmethylamino)pentanoic acid
CID 62933395

Frequently Asked Questions

What is the IUPAC name of 5-[(5-methyl-1H-1,2,4-triazol-3-yl)methylamino]-5-oxopentanoic acid?
The IUPAC name of 5-[(5-methyl-1H-1,2,4-triazol-3-yl)methylamino]-5-oxopentanoic acid (CID 155745267) is 5-[(5-methyl-1H-1,2,4-triazol-3-yl)methylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(5-methyl-1H-1,2,4-triazol-3-yl)methylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[(5-methyl-1H-1,2,4-triazol-3-yl)methylamino]-5-oxopentanoic acid is Cc1nc(CNC(=O)CCCC(=O)O)n[nH]1.
What is the InChIKey of 5-[(5-methyl-1H-1,2,4-triazol-3-yl)methylamino]-5-oxopentanoic acid?
The InChIKey is UIAWCBORDZKGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-6-11-7(13-12-6)5-10-8(14)3-2-4-9(15)16/h2-5H2,1H3,(H,10,14)(H,15,16)(H,11,12,13).
What are the key properties of 5-[(5-methyl-1H-1,2,4-triazol-3-yl)methylamino]-5-oxopentanoic acid?
5-[(5-methyl-1H-1,2,4-triazol-3-yl)methylamino]-5-oxopentanoic acid has a molecular weight of 226.24 g/mol, XLogP of -0.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-methyl-1H-1,2,4-triazol-3-yl)methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 155745267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).