4-[(7-ethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butylcarbamic acid

C17H22N6O3 — CID 146314889

IUPAC4-[(7-ethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butylcarbamic acid
SMILESCCOc1ccc2c(c1)nc(NCCCCNC(=O)O)c1nnc(C)n12
InChIInChI=1S/C17H22N6O3/c1-3-26-12-6-7-14-13(10-12)20-15(16-22-21-11(2)23(14)16)18-8-4-5-9-19-17(24)25/h6-7,10,19H,3-5,8-9H2,1-2H3,(H,18,20)(H,24,25)
InChIKeyPHCJLIMSWPIDKR-UHFFFAOYSA-N
MW358.40 g/mol
LogP2.44
Rot. Bonds8

About 4-[(7-ethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butylcarbamic acid

4-[(7-ethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butylcarbamic acid (PubChem CID 146314889) has the molecular formula C17H22N6O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is 4-[(7-ethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butylcarbamic acid.

Molecular Properties

Compound Name4-[(7-ethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butylcarbamic acid
PubChem CID146314889
Molecular FormulaC17H22N6O3
Molecular Weight358.40 g/mol
Exact Mass358.18
IUPAC Name4-[(7-ethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butylcarbamic acid
SMILESCCOc1ccc2c(c1)nc(NCCCCNC(=O)O)c1nnc(C)n12
InChIInChI=1S/C17H22N6O3/c1-3-26-12-6-7-14-13(10-12)20-15(16-22-21-11(2)23(14)16)18-8-4-5-9-19-17(24)25/h6-7,10,19H,3-5,8-9H2,1-2H3,(H,18,20)(H,24,25)
InChIKeyPHCJLIMSWPIDKR-UHFFFAOYSA-N
XLogP2.44
TPSA113.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(7-ethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butylcarbamic acid?
The IUPAC name of 4-[(7-ethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butylcarbamic acid (CID 146314889) is 4-[(7-ethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butylcarbamic acid.
What is the SMILES notation for 4-[(7-ethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butylcarbamic acid?
The canonical SMILES for 4-[(7-ethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butylcarbamic acid is CCOc1ccc2c(c1)nc(NCCCCNC(=O)O)c1nnc(C)n12.
What is the InChIKey of 4-[(7-ethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butylcarbamic acid?
The InChIKey is PHCJLIMSWPIDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O3/c1-3-26-12-6-7-14-13(10-12)20-15(16-22-21-11(2)23(14)16)18-8-4-5-9-19-17(24)25/h6-7,10,19H,3-5,8-9H2,1-2H3,(H,18,20)(H,24,25).
What are the key properties of 4-[(7-ethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butylcarbamic acid?
4-[(7-ethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butylcarbamic acid has a molecular weight of 358.40 g/mol, XLogP of 2.44, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-ethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butylcarbamic acid is sourced from PubChem (CID 146314889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).