6-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-6-oxohexanoic acid

C10H16N4O3 — CID 54895602

IUPAC6-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-6-oxohexanoic acid
SMILESCn1cnnc1CNC(=O)CCCCC(=O)O
InChIInChI=1S/C10H16N4O3/c1-14-7-12-13-8(14)6-11-9(15)4-2-3-5-10(16)17/h7H,2-6H2,1H3,(H,11,15)(H,16,17)
InChIKeyDOYPTAHMUTVQEQ-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.08
Rot. Bonds7

About 6-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-6-oxohexanoic acid

6-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-6-oxohexanoic acid (PubChem CID 54895602) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is 6-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-6-oxohexanoic acid
PubChem CID54895602
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC Name6-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-6-oxohexanoic acid
SMILESCn1cnnc1CNC(=O)CCCCC(=O)O
InChIInChI=1S/C10H16N4O3/c1-14-7-12-13-8(14)6-11-9(15)4-2-3-5-10(16)17/h7H,2-6H2,1H3,(H,11,15)(H,16,17)
InChIKeyDOYPTAHMUTVQEQ-UHFFFAOYSA-N
XLogP0.08
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]-6-oxohexanoic acid
CID 62118865
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-oxobutanamide
CID 61004110
3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-propan-2-ylamino]propanoic acid
CID 62119078
6-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-6-oxohexanoic acid
CID 54867805
2,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-3-oxopropanoic acid
CID 82821195
5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid
CID 54867804
(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid
CID 62119252
2-(2-aminophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]acetamide
CID 61140363
1-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66288508
2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-N-propan-2-ylacetamide
CID 62116961
6-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]hexanamide
CID 105056213
2-[cyclopropyl-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]amino]acetic acid
CID 55038204

Frequently Asked Questions

What is the IUPAC name of 6-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-6-oxohexanoic acid?
The IUPAC name of 6-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-6-oxohexanoic acid (CID 54895602) is 6-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-6-oxohexanoic acid?
The canonical SMILES for 6-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-6-oxohexanoic acid is Cn1cnnc1CNC(=O)CCCCC(=O)O.
What is the InChIKey of 6-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-6-oxohexanoic acid?
The InChIKey is DOYPTAHMUTVQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3/c1-14-7-12-13-8(14)6-11-9(15)4-2-3-5-10(16)17/h7H,2-6H2,1H3,(H,11,15)(H,16,17).
What are the key properties of 6-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-6-oxohexanoic acid?
6-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-6-oxohexanoic acid has a molecular weight of 240.26 g/mol, XLogP of 0.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-6-oxohexanoic acid is sourced from PubChem (CID 54895602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).