3-pyrazol-1-yl-N-(1,3-thiazol-5-ylmethyl)aniline

C13H12N4S — CID 55109620

IUPAC3-pyrazol-1-yl-N-(1,3-thiazol-5-ylmethyl)aniline
SMILESc1cc(NCc2cncs2)cc(-n2cccn2)c1
InChIInChI=1S/C13H12N4S/c1-3-11(15-9-13-8-14-10-18-13)7-12(4-1)17-6-2-5-16-17/h1-8,10,15H,9H2
InChIKeyXNXNBPJTUVHVIS-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.94
Rot. Bonds4

About 3-pyrazol-1-yl-N-(1,3-thiazol-5-ylmethyl)aniline

3-pyrazol-1-yl-N-(1,3-thiazol-5-ylmethyl)aniline (PubChem CID 55109620) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is 3-pyrazol-1-yl-N-(1,3-thiazol-5-ylmethyl)aniline.

Molecular Properties

Compound Name3-pyrazol-1-yl-N-(1,3-thiazol-5-ylmethyl)aniline
PubChem CID55109620
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC Name3-pyrazol-1-yl-N-(1,3-thiazol-5-ylmethyl)aniline
SMILESc1cc(NCc2cncs2)cc(-n2cccn2)c1
InChIInChI=1S/C13H12N4S/c1-3-11(15-9-13-8-14-10-18-13)7-12(4-1)17-6-2-5-16-17/h1-8,10,15H,9H2
InChIKeyXNXNBPJTUVHVIS-UHFFFAOYSA-N
XLogP2.94
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-pyrazol-1-yl-N-(1,3-thiazol-5-ylmethyl)aniline?
The IUPAC name of 3-pyrazol-1-yl-N-(1,3-thiazol-5-ylmethyl)aniline (CID 55109620) is 3-pyrazol-1-yl-N-(1,3-thiazol-5-ylmethyl)aniline.
What is the SMILES notation for 3-pyrazol-1-yl-N-(1,3-thiazol-5-ylmethyl)aniline?
The canonical SMILES for 3-pyrazol-1-yl-N-(1,3-thiazol-5-ylmethyl)aniline is c1cc(NCc2cncs2)cc(-n2cccn2)c1.
What is the InChIKey of 3-pyrazol-1-yl-N-(1,3-thiazol-5-ylmethyl)aniline?
The InChIKey is XNXNBPJTUVHVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S/c1-3-11(15-9-13-8-14-10-18-13)7-12(4-1)17-6-2-5-16-17/h1-8,10,15H,9H2.
What are the key properties of 3-pyrazol-1-yl-N-(1,3-thiazol-5-ylmethyl)aniline?
3-pyrazol-1-yl-N-(1,3-thiazol-5-ylmethyl)aniline has a molecular weight of 256.33 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrazol-1-yl-N-(1,3-thiazol-5-ylmethyl)aniline is sourced from PubChem (CID 55109620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).