N-[(4-fluorophenyl)methyl]-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline

C17H14FN5S — CID 834485

IUPACN-[(4-fluorophenyl)methyl]-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
SMILESCc1nnc2sc(-c3ccc(NCc4ccc(F)cc4)cc3)nn12
InChIInChI=1S/C17H14FN5S/c1-11-20-21-17-23(11)22-16(24-17)13-4-8-15(9-5-13)19-10-12-2-6-14(18)7-3-12/h2-9,19H,10H2,1H3
InChIKeyIAKHBWPBJHPEFS-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.91
Rot. Bonds4

About N-[(4-fluorophenyl)methyl]-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline

N-[(4-fluorophenyl)methyl]-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline (PubChem CID 834485) has the molecular formula C17H14FN5S and a molecular weight of 339.40 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
PubChem CID834485
Molecular FormulaC17H14FN5S
Molecular Weight339.40 g/mol
Exact Mass339.10
IUPAC NameN-[(4-fluorophenyl)methyl]-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
SMILESCc1nnc2sc(-c3ccc(NCc4ccc(F)cc4)cc3)nn12
InChIInChI=1S/C17H14FN5S/c1-11-20-21-17-23(11)22-16(24-17)13-4-8-15(9-5-13)19-10-12-2-6-14(18)7-3-12/h2-9,19H,10H2,1H3
InChIKeyIAKHBWPBJHPEFS-UHFFFAOYSA-N
XLogP3.91
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline (CID 834485) is N-[(4-fluorophenyl)methyl]-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline is Cc1nnc2sc(-c3ccc(NCc4ccc(F)cc4)cc3)nn12.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
The InChIKey is IAKHBWPBJHPEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5S/c1-11-20-21-17-23(11)22-16(24-17)13-4-8-15(9-5-13)19-10-12-2-6-14(18)7-3-12/h2-9,19H,10H2,1H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
N-[(4-fluorophenyl)methyl]-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline has a molecular weight of 339.40 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline is sourced from PubChem (CID 834485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).