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

C15H16N4S — CID 62732462

IUPAC2-methyl-N-[2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)ethyl]aniline
SMILESCc1ccccc1NCCc1nc(-c2cccs2)n[nH]1
InChIInChI=1S/C15H16N4S/c1-11-5-2-3-6-12(11)16-9-8-14-17-15(19-18-14)13-7-4-10-20-13/h2-7,10,16H,8-9H2,1H3,(H,17,18,19)
InChIKeyXVSBBLDXUHZNSN-UHFFFAOYSA-N
MW284.39 g/mol
LogP3.50
Rot. Bonds5

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

2-methyl-N-[2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)ethyl]aniline (PubChem CID 62732462) has the molecular formula C15H16N4S and a molecular weight of 284.39 g/mol. Its IUPAC name is 2-methyl-N-[2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)ethyl]aniline.

Molecular Properties

Compound Name2-methyl-N-[2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)ethyl]aniline
PubChem CID62732462
Molecular FormulaC15H16N4S
Molecular Weight284.39 g/mol
Exact Mass284.11
IUPAC Name2-methyl-N-[2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)ethyl]aniline
SMILESCc1ccccc1NCCc1nc(-c2cccs2)n[nH]1
InChIInChI=1S/C15H16N4S/c1-11-5-2-3-6-12(11)16-9-8-14-17-15(19-18-14)13-7-4-10-20-13/h2-7,10,16H,8-9H2,1H3,(H,17,18,19)
InChIKeyXVSBBLDXUHZNSN-UHFFFAOYSA-N
XLogP3.50
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)ethyl]aniline?
The IUPAC name of 2-methyl-N-[2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)ethyl]aniline (CID 62732462) is 2-methyl-N-[2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)ethyl]aniline.
What is the SMILES notation for 2-methyl-N-[2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)ethyl]aniline?
The canonical SMILES for 2-methyl-N-[2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)ethyl]aniline is Cc1ccccc1NCCc1nc(-c2cccs2)n[nH]1.
What is the InChIKey of 2-methyl-N-[2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)ethyl]aniline?
The InChIKey is XVSBBLDXUHZNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4S/c1-11-5-2-3-6-12(11)16-9-8-14-17-15(19-18-14)13-7-4-10-20-13/h2-7,10,16H,8-9H2,1H3,(H,17,18,19).
What are the key properties of 2-methyl-N-[2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)ethyl]aniline?
2-methyl-N-[2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)ethyl]aniline has a molecular weight of 284.39 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)ethyl]aniline is sourced from PubChem (CID 62732462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).