3-fluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline

C13H12FN5S — CID 60938364

IUPAC3-fluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline
SMILESCc1ncc(CNc2ccc(-n3cncn3)c(F)c2)s1
InChIInChI=1S/C13H12FN5S/c1-9-16-5-11(20-9)6-17-10-2-3-13(12(14)4-10)19-8-15-7-18-19/h2-5,7-8,17H,6H2,1H3
InChIKeyMNNVJEUOBAYDMK-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.78
Rot. Bonds4

About 3-fluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline

3-fluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline (PubChem CID 60938364) has the molecular formula C13H12FN5S and a molecular weight of 289.34 g/mol. Its IUPAC name is 3-fluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound Name3-fluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline
PubChem CID60938364
Molecular FormulaC13H12FN5S
Molecular Weight289.34 g/mol
Exact Mass289.08
IUPAC Name3-fluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline
SMILESCc1ncc(CNc2ccc(-n3cncn3)c(F)c2)s1
InChIInChI=1S/C13H12FN5S/c1-9-16-5-11(20-9)6-17-10-2-3-13(12(14)4-10)19-8-15-7-18-19/h2-5,7-8,17H,6H2,1H3
InChIKeyMNNVJEUOBAYDMK-UHFFFAOYSA-N
XLogP2.78
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of 3-fluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline (CID 60938364) is 3-fluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for 3-fluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for 3-fluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline is Cc1ncc(CNc2ccc(-n3cncn3)c(F)c2)s1.
What is the InChIKey of 3-fluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline?
The InChIKey is MNNVJEUOBAYDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN5S/c1-9-16-5-11(20-9)6-17-10-2-3-13(12(14)4-10)19-8-15-7-18-19/h2-5,7-8,17H,6H2,1H3.
What are the key properties of 3-fluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline?
3-fluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline has a molecular weight of 289.34 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 60938364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).