methyl 4-[(1-methyltriazole-4-carbonyl)amino]butanoate

C9H14N4O3 — CID 110461887

IUPACmethyl 4-[(1-methyltriazole-4-carbonyl)amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1cn(C)nn1
InChIInChI=1S/C9H14N4O3/c1-13-6-7(11-12-13)9(15)10-5-3-4-8(14)16-2/h6H,3-5H2,1-2H3,(H,10,15)
InChIKeySGTDIGZFUJMVJH-UHFFFAOYSA-N
MW226.24 g/mol
LogP-0.50
Rot. Bonds5

About methyl 4-[(1-methyltriazole-4-carbonyl)amino]butanoate

methyl 4-[(1-methyltriazole-4-carbonyl)amino]butanoate (PubChem CID 110461887) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is methyl 4-[(1-methyltriazole-4-carbonyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(1-methyltriazole-4-carbonyl)amino]butanoate
PubChem CID110461887
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Namemethyl 4-[(1-methyltriazole-4-carbonyl)amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1cn(C)nn1
InChIInChI=1S/C9H14N4O3/c1-13-6-7(11-12-13)9(15)10-5-3-4-8(14)16-2/h6H,3-5H2,1-2H3,(H,10,15)
InChIKeySGTDIGZFUJMVJH-UHFFFAOYSA-N
XLogP-0.50
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[(1-methyltriazole-4-carbonyl)amino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(Prop-2-ynylcarbamoyl)triazol-1-yl]ethyl acetate
CID 71720380
N-(2-aminoethyl)-1-heptyltriazole-4-carboxamide;hydrochloride
CID 137658082
1-cyclopropyl-N-(3-(dimethylamino)propyl)-1H-1,2,3-triazole-4-carboxamide
CID 132210955
1-(2-aminoethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide hydrochloride
CID 165941891
1-(2-aminoethyl)-N-[2-(dimethylamino)ethyl]-N-ethyl-1H-1,2,3-triazole-4-carboxamide
CID 70731313
(2S)-2-[[1-[(1S)-1-carboxy-2-methylpropyl]triazole-4-carbonyl]amino]-3-methylbutanoic acid
CID 127047627
1-[(2R)-2-fluoropentyl]-N-methyltriazole-4-carboxamide
CID 145746776
1-cyclopropyl-N-[2-(dimethylamino)ethyl]-1H-1,2,3-triazole-4-carboxamide
CID 132220070
1-(2-aminoethyl)-N-(3,3,3-trifluoropropyl)triazole-4-carboxamide
CID 65944541
1-(2-aminoethyl)-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxamide
CID 65946092
1-(2-aminoethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide
CID 65948401
2-[4-(3,3,3-Trifluoropropylcarbamoyl)triazol-1-yl]acetic acid
CID 66288364

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-methyltriazole-4-carbonyl)amino]butanoate?
The IUPAC name of methyl 4-[(1-methyltriazole-4-carbonyl)amino]butanoate (CID 110461887) is methyl 4-[(1-methyltriazole-4-carbonyl)amino]butanoate.
What is the SMILES notation for methyl 4-[(1-methyltriazole-4-carbonyl)amino]butanoate?
The canonical SMILES for methyl 4-[(1-methyltriazole-4-carbonyl)amino]butanoate is COC(=O)CCCNC(=O)c1cn(C)nn1.
What is the InChIKey of methyl 4-[(1-methyltriazole-4-carbonyl)amino]butanoate?
The InChIKey is SGTDIGZFUJMVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-13-6-7(11-12-13)9(15)10-5-3-4-8(14)16-2/h6H,3-5H2,1-2H3,(H,10,15).
What are the key properties of methyl 4-[(1-methyltriazole-4-carbonyl)amino]butanoate?
methyl 4-[(1-methyltriazole-4-carbonyl)amino]butanoate has a molecular weight of 226.24 g/mol, XLogP of -0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-methyltriazole-4-carbonyl)amino]butanoate is sourced from PubChem (CID 110461887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).