[5-[1-(4-chloro-2,6-difluorophenyl)triazol-4-yl]-2-methylphenyl]methylcarbamic acid

C17H13ClF2N4O2 — CID 172842185

IUPAC[5-[1-(4-chloro-2,6-difluorophenyl)triazol-4-yl]-2-methylphenyl]methylcarbamic acid
SMILESCc1ccc(-c2cn(-c3c(F)cc(Cl)cc3F)nn2)cc1CNC(=O)O
InChIInChI=1S/C17H13ClF2N4O2/c1-9-2-3-10(4-11(9)7-21-17(25)26)15-8-24(23-22-15)16-13(19)5-12(18)6-14(16)20/h2-6,8,21H,7H2,1H3,(H,25,26)
InChIKeyWYAJITZPPUNFHD-UHFFFAOYSA-N
MW378.77 g/mol
LogP3.94
Rot. Bonds4

About [5-[1-(4-chloro-2,6-difluorophenyl)triazol-4-yl]-2-methylphenyl]methylcarbamic acid

[5-[1-(4-chloro-2,6-difluorophenyl)triazol-4-yl]-2-methylphenyl]methylcarbamic acid (PubChem CID 172842185) has the molecular formula C17H13ClF2N4O2 and a molecular weight of 378.77 g/mol. Its IUPAC name is [5-[1-(4-chloro-2,6-difluorophenyl)triazol-4-yl]-2-methylphenyl]methylcarbamic acid.

Molecular Properties

Compound Name[5-[1-(4-chloro-2,6-difluorophenyl)triazol-4-yl]-2-methylphenyl]methylcarbamic acid
PubChem CID172842185
Molecular FormulaC17H13ClF2N4O2
Molecular Weight378.77 g/mol
Exact Mass378.07
IUPAC Name[5-[1-(4-chloro-2,6-difluorophenyl)triazol-4-yl]-2-methylphenyl]methylcarbamic acid
SMILESCc1ccc(-c2cn(-c3c(F)cc(Cl)cc3F)nn2)cc1CNC(=O)O
InChIInChI=1S/C17H13ClF2N4O2/c1-9-2-3-10(4-11(9)7-21-17(25)26)15-8-24(23-22-15)16-13(19)5-12(18)6-14(16)20/h2-6,8,21H,7H2,1H3,(H,25,26)
InChIKeyWYAJITZPPUNFHD-UHFFFAOYSA-N
XLogP3.94
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.77
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-[1-(4-chloro-2,6-difluorophenyl)triazol-4-yl]-2-methylphenyl]methylcarbamic acid?
The IUPAC name of [5-[1-(4-chloro-2,6-difluorophenyl)triazol-4-yl]-2-methylphenyl]methylcarbamic acid (CID 172842185) is [5-[1-(4-chloro-2,6-difluorophenyl)triazol-4-yl]-2-methylphenyl]methylcarbamic acid.
What is the SMILES notation for [5-[1-(4-chloro-2,6-difluorophenyl)triazol-4-yl]-2-methylphenyl]methylcarbamic acid?
The canonical SMILES for [5-[1-(4-chloro-2,6-difluorophenyl)triazol-4-yl]-2-methylphenyl]methylcarbamic acid is Cc1ccc(-c2cn(-c3c(F)cc(Cl)cc3F)nn2)cc1CNC(=O)O.
What is the InChIKey of [5-[1-(4-chloro-2,6-difluorophenyl)triazol-4-yl]-2-methylphenyl]methylcarbamic acid?
The InChIKey is WYAJITZPPUNFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF2N4O2/c1-9-2-3-10(4-11(9)7-21-17(25)26)15-8-24(23-22-15)16-13(19)5-12(18)6-14(16)20/h2-6,8,21H,7H2,1H3,(H,25,26).
What are the key properties of [5-[1-(4-chloro-2,6-difluorophenyl)triazol-4-yl]-2-methylphenyl]methylcarbamic acid?
[5-[1-(4-chloro-2,6-difluorophenyl)triazol-4-yl]-2-methylphenyl]methylcarbamic acid has a molecular weight of 378.77 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-(4-chloro-2,6-difluorophenyl)triazol-4-yl]-2-methylphenyl]methylcarbamic acid is sourced from PubChem (CID 172842185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).