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

C13H12N4S — CID 62732644

IUPACN-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]aniline
SMILESc1ccc(NCc2nc(-c3cccs3)n[nH]2)cc1
InChIInChI=1S/C13H12N4S/c1-2-5-10(6-3-1)14-9-12-15-13(17-16-12)11-7-4-8-18-11/h1-8,14H,9H2,(H,15,16,17)
InChIKeyLSHZYQYIBONWDW-UHFFFAOYSA-N
MW256.33 g/mol
LogP3.15
Rot. Bonds4

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

N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]aniline (PubChem CID 62732644) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]aniline.

Molecular Properties

Compound NameN-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]aniline
PubChem CID62732644
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC NameN-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]aniline
SMILESc1ccc(NCc2nc(-c3cccs3)n[nH]2)cc1
InChIInChI=1S/C13H12N4S/c1-2-5-10(6-3-1)14-9-12-15-13(17-16-12)11-7-4-8-18-11/h1-8,14H,9H2,(H,15,16,17)
InChIKeyLSHZYQYIBONWDW-UHFFFAOYSA-N
XLogP3.15
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]aniline?
The IUPAC name of N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]aniline (CID 62732644) is N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]aniline.
What is the SMILES notation for N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]aniline?
The canonical SMILES for N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]aniline is c1ccc(NCc2nc(-c3cccs3)n[nH]2)cc1.
What is the InChIKey of N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]aniline?
The InChIKey is LSHZYQYIBONWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S/c1-2-5-10(6-3-1)14-9-12-15-13(17-16-12)11-7-4-8-18-11/h1-8,14H,9H2,(H,15,16,17).
What are the key properties of N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]aniline?
N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]aniline has a molecular weight of 256.33 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]aniline is sourced from PubChem (CID 62732644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).