4-[[7-methoxy-1-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylcarbamic acid

C17H19F3N6O3 — CID 146314846

IUPAC4-[[7-methoxy-1-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylcarbamic acid
SMILESCOc1cc2nc(NCCCCNC(=O)O)c3nnc(C)n3c2cc1C(F)(F)F
InChIInChI=1S/C17H19F3N6O3/c1-9-24-25-15-14(21-5-3-4-6-22-16(27)28)23-11-8-13(29-2)10(17(18,19)20)7-12(11)26(9)15/h7-8,22H,3-6H2,1-2H3,(H,21,23)(H,27,28)
InChIKeyVDAGPVKBNWWLQV-UHFFFAOYSA-N
MW412.37 g/mol
LogP3.07
Rot. Bonds7

About 4-[[7-methoxy-1-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylcarbamic acid

4-[[7-methoxy-1-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylcarbamic acid (PubChem CID 146314846) has the molecular formula C17H19F3N6O3 and a molecular weight of 412.37 g/mol. Its IUPAC name is 4-[[7-methoxy-1-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylcarbamic acid.

Molecular Properties

Compound Name4-[[7-methoxy-1-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylcarbamic acid
PubChem CID146314846
Molecular FormulaC17H19F3N6O3
Molecular Weight412.37 g/mol
Exact Mass412.15
IUPAC Name4-[[7-methoxy-1-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylcarbamic acid
SMILESCOc1cc2nc(NCCCCNC(=O)O)c3nnc(C)n3c2cc1C(F)(F)F
InChIInChI=1S/C17H19F3N6O3/c1-9-24-25-15-14(21-5-3-4-6-22-16(27)28)23-11-8-13(29-2)10(17(18,19)20)7-12(11)26(9)15/h7-8,22H,3-6H2,1-2H3,(H,21,23)(H,27,28)
InChIKeyVDAGPVKBNWWLQV-UHFFFAOYSA-N
XLogP3.07
TPSA113.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 53.07
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-methoxy-1-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylcarbamic acid?
The IUPAC name of 4-[[7-methoxy-1-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylcarbamic acid (CID 146314846) is 4-[[7-methoxy-1-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylcarbamic acid.
What is the SMILES notation for 4-[[7-methoxy-1-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylcarbamic acid?
The canonical SMILES for 4-[[7-methoxy-1-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylcarbamic acid is COc1cc2nc(NCCCCNC(=O)O)c3nnc(C)n3c2cc1C(F)(F)F.
What is the InChIKey of 4-[[7-methoxy-1-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylcarbamic acid?
The InChIKey is VDAGPVKBNWWLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N6O3/c1-9-24-25-15-14(21-5-3-4-6-22-16(27)28)23-11-8-13(29-2)10(17(18,19)20)7-12(11)26(9)15/h7-8,22H,3-6H2,1-2H3,(H,21,23)(H,27,28).
What are the key properties of 4-[[7-methoxy-1-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylcarbamic acid?
4-[[7-methoxy-1-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylcarbamic acid has a molecular weight of 412.37 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-methoxy-1-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylcarbamic acid is sourced from PubChem (CID 146314846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).