4-[[2-(4-ethyl-1,2,4-triazol-3-yl)phenyl]carbamoylamino]butanoic acid

C15H19N5O3 — CID 122079973

IUPAC4-[[2-(4-ethyl-1,2,4-triazol-3-yl)phenyl]carbamoylamino]butanoic acid
SMILESCCn1cnnc1-c1ccccc1NC(=O)NCCCC(=O)O
InChIInChI=1S/C15H19N5O3/c1-2-20-10-17-19-14(20)11-6-3-4-7-12(11)18-15(23)16-9-5-8-13(21)22/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,21,22)(H2,16,18,23)
InChIKeyOQYODCYMIYKATL-UHFFFAOYSA-N
MW317.35 g/mol
LogP1.95
Rot. Bonds7

About 4-[[2-(4-ethyl-1,2,4-triazol-3-yl)phenyl]carbamoylamino]butanoic acid

4-[[2-(4-ethyl-1,2,4-triazol-3-yl)phenyl]carbamoylamino]butanoic acid (PubChem CID 122079973) has the molecular formula C15H19N5O3 and a molecular weight of 317.35 g/mol. Its IUPAC name is 4-[[2-(4-ethyl-1,2,4-triazol-3-yl)phenyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(4-ethyl-1,2,4-triazol-3-yl)phenyl]carbamoylamino]butanoic acid
PubChem CID122079973
Molecular FormulaC15H19N5O3
Molecular Weight317.35 g/mol
Exact Mass317.15
IUPAC Name4-[[2-(4-ethyl-1,2,4-triazol-3-yl)phenyl]carbamoylamino]butanoic acid
SMILESCCn1cnnc1-c1ccccc1NC(=O)NCCCC(=O)O
InChIInChI=1S/C15H19N5O3/c1-2-20-10-17-19-14(20)11-6-3-4-7-12(11)18-15(23)16-9-5-8-13(21)22/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,21,22)(H2,16,18,23)
InChIKeyOQYODCYMIYKATL-UHFFFAOYSA-N
XLogP1.95
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[2-(4-ethyl-1,2,4-triazol-3-yl)phenyl]pentanamide
CID 120560664
N-[2-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-2-(2-methoxyethylamino)acetamide
CID 119733347
1-[2-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea
CID 111840673
N-[2-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-2-(1-hydroxycyclohexyl)acetamide
CID 111536714
N-[2-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-3-(furan-2-yl)prop-2-enamide
CID 71879000
4-[(2-chlorophenyl)carbamoylamino]butanoic acid
CID 28511695
3-amino-N-[2-(4-ethyl-1,2,4-triazol-3-yl)phenyl]cyclohexane-1-carboxamide
CID 119733331
N-[2-(4-ethyl-1,2,4-triazol-3-yl)phenyl]piperidine-3-carboxamide;hydrochloride
CID 119294822
4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid
CID 61185657
4-[[2-(trifluoromethylsulfanyl)phenyl]carbamoylamino]butanoic acid
CID 122076997
4-[(2-propan-2-yloxyphenyl)carbamoylamino]butanoic acid
CID 28511787
3-[(2-hydroxyphenyl)carbamoylamino]propanoic acid
CID 117235776

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-ethyl-1,2,4-triazol-3-yl)phenyl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[2-(4-ethyl-1,2,4-triazol-3-yl)phenyl]carbamoylamino]butanoic acid (CID 122079973) is 4-[[2-(4-ethyl-1,2,4-triazol-3-yl)phenyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[2-(4-ethyl-1,2,4-triazol-3-yl)phenyl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[2-(4-ethyl-1,2,4-triazol-3-yl)phenyl]carbamoylamino]butanoic acid is CCn1cnnc1-c1ccccc1NC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[2-(4-ethyl-1,2,4-triazol-3-yl)phenyl]carbamoylamino]butanoic acid?
The InChIKey is OQYODCYMIYKATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3/c1-2-20-10-17-19-14(20)11-6-3-4-7-12(11)18-15(23)16-9-5-8-13(21)22/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,21,22)(H2,16,18,23).
What are the key properties of 4-[[2-(4-ethyl-1,2,4-triazol-3-yl)phenyl]carbamoylamino]butanoic acid?
4-[[2-(4-ethyl-1,2,4-triazol-3-yl)phenyl]carbamoylamino]butanoic acid has a molecular weight of 317.35 g/mol, XLogP of 1.95, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-ethyl-1,2,4-triazol-3-yl)phenyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122079973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).