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

C13H12N4S — CID 63654751

IUPAC4-methyl-3-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline
SMILESCc1ccc(N)cc1-c1n[nH]c(-c2cccs2)n1
InChIInChI=1S/C13H12N4S/c1-8-4-5-9(14)7-10(8)12-15-13(17-16-12)11-3-2-6-18-11/h2-7H,14H2,1H3,(H,15,16,17)
InChIKeyPEKGNURGKFMRDT-UHFFFAOYSA-N
MW256.33 g/mol
LogP3.09
Rot. Bonds2

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

4-methyl-3-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline (PubChem CID 63654751) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is 4-methyl-3-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name4-methyl-3-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline
PubChem CID63654751
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC Name4-methyl-3-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline
SMILESCc1ccc(N)cc1-c1n[nH]c(-c2cccs2)n1
InChIInChI=1S/C13H12N4S/c1-8-4-5-9(14)7-10(8)12-15-13(17-16-12)11-3-2-6-18-11/h2-7H,14H2,1H3,(H,15,16,17)
InChIKeyPEKGNURGKFMRDT-UHFFFAOYSA-N
XLogP3.09
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 4-methyl-3-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline (CID 63654751) is 4-methyl-3-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 4-methyl-3-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 4-methyl-3-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline is Cc1ccc(N)cc1-c1n[nH]c(-c2cccs2)n1.
What is the InChIKey of 4-methyl-3-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline?
The InChIKey is PEKGNURGKFMRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S/c1-8-4-5-9(14)7-10(8)12-15-13(17-16-12)11-3-2-6-18-11/h2-7H,14H2,1H3,(H,15,16,17).
What are the key properties of 4-methyl-3-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline?
4-methyl-3-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline has a molecular weight of 256.33 g/mol, XLogP of 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 63654751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).