methyl N-[[5-[1-(4-amino-2,6-difluorophenyl)triazol-4-yl]-2-methylphenyl]methyl]carbamate

C18H17F2N5O2 — CID 156783770

IUPACmethyl N-[[5-[1-(4-amino-2,6-difluorophenyl)triazol-4-yl]-2-methylphenyl]methyl]carbamate
SMILESCOC(=O)NCc1cc(-c2cn(-c3c(F)cc(N)cc3F)nn2)ccc1C
InChIInChI=1S/C18H17F2N5O2/c1-10-3-4-11(5-12(10)8-22-18(26)27-2)16-9-25(24-23-16)17-14(19)6-13(21)7-15(17)20/h3-7,9H,8,21H2,1-2H3,(H,22,26)
InChIKeyVNLVTKDLFNVZKK-UHFFFAOYSA-N
MW373.36 g/mol
LogP2.96
Rot. Bonds4

About methyl N-[[5-[1-(4-amino-2,6-difluorophenyl)triazol-4-yl]-2-methylphenyl]methyl]carbamate

methyl N-[[5-[1-(4-amino-2,6-difluorophenyl)triazol-4-yl]-2-methylphenyl]methyl]carbamate (PubChem CID 156783770) has the molecular formula C18H17F2N5O2 and a molecular weight of 373.36 g/mol. Its IUPAC name is methyl N-[[5-[1-(4-amino-2,6-difluorophenyl)triazol-4-yl]-2-methylphenyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[5-[1-(4-amino-2,6-difluorophenyl)triazol-4-yl]-2-methylphenyl]methyl]carbamate
PubChem CID156783770
Molecular FormulaC18H17F2N5O2
Molecular Weight373.36 g/mol
Exact Mass373.14
IUPAC Namemethyl N-[[5-[1-(4-amino-2,6-difluorophenyl)triazol-4-yl]-2-methylphenyl]methyl]carbamate
SMILESCOC(=O)NCc1cc(-c2cn(-c3c(F)cc(N)cc3F)nn2)ccc1C
InChIInChI=1S/C18H17F2N5O2/c1-10-3-4-11(5-12(10)8-22-18(26)27-2)16-9-25(24-23-16)17-14(19)6-13(21)7-15(17)20/h3-7,9H,8,21H2,1-2H3,(H,22,26)
InChIKeyVNLVTKDLFNVZKK-UHFFFAOYSA-N
XLogP2.96
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[5-[1-(4-amino-2,6-difluorophenyl)triazol-4-yl]-2-methylphenyl]methyl]carbamate?
The IUPAC name of methyl N-[[5-[1-(4-amino-2,6-difluorophenyl)triazol-4-yl]-2-methylphenyl]methyl]carbamate (CID 156783770) is methyl N-[[5-[1-(4-amino-2,6-difluorophenyl)triazol-4-yl]-2-methylphenyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[5-[1-(4-amino-2,6-difluorophenyl)triazol-4-yl]-2-methylphenyl]methyl]carbamate?
The canonical SMILES for methyl N-[[5-[1-(4-amino-2,6-difluorophenyl)triazol-4-yl]-2-methylphenyl]methyl]carbamate is COC(=O)NCc1cc(-c2cn(-c3c(F)cc(N)cc3F)nn2)ccc1C.
What is the InChIKey of methyl N-[[5-[1-(4-amino-2,6-difluorophenyl)triazol-4-yl]-2-methylphenyl]methyl]carbamate?
The InChIKey is VNLVTKDLFNVZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N5O2/c1-10-3-4-11(5-12(10)8-22-18(26)27-2)16-9-25(24-23-16)17-14(19)6-13(21)7-15(17)20/h3-7,9H,8,21H2,1-2H3,(H,22,26).
What are the key properties of methyl N-[[5-[1-(4-amino-2,6-difluorophenyl)triazol-4-yl]-2-methylphenyl]methyl]carbamate?
methyl N-[[5-[1-(4-amino-2,6-difluorophenyl)triazol-4-yl]-2-methylphenyl]methyl]carbamate has a molecular weight of 373.36 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[5-[1-(4-amino-2,6-difluorophenyl)triazol-4-yl]-2-methylphenyl]methyl]carbamate is sourced from PubChem (CID 156783770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).