N-(thiophen-3-ylmethyl)-4-(triazol-2-yl)aniline

C13H12N4S — CID 43740327

IUPACN-(thiophen-3-ylmethyl)-4-(triazol-2-yl)aniline
SMILESc1cnn(-c2ccc(NCc3ccsc3)cc2)n1
InChIInChI=1S/C13H12N4S/c1-3-13(17-15-6-7-16-17)4-2-12(1)14-9-11-5-8-18-10-11/h1-8,10,14H,9H2
InChIKeyHXEJLRLXHSSPHB-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.94
Rot. Bonds4

About N-(thiophen-3-ylmethyl)-4-(triazol-2-yl)aniline

N-(thiophen-3-ylmethyl)-4-(triazol-2-yl)aniline (PubChem CID 43740327) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is N-(thiophen-3-ylmethyl)-4-(triazol-2-yl)aniline.

Molecular Properties

Compound NameN-(thiophen-3-ylmethyl)-4-(triazol-2-yl)aniline
PubChem CID43740327
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC NameN-(thiophen-3-ylmethyl)-4-(triazol-2-yl)aniline
SMILESc1cnn(-c2ccc(NCc3ccsc3)cc2)n1
InChIInChI=1S/C13H12N4S/c1-3-13(17-15-6-7-16-17)4-2-12(1)14-9-11-5-8-18-10-11/h1-8,10,14H,9H2
InChIKeyHXEJLRLXHSSPHB-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 N-(thiophen-3-ylmethyl)-4-(triazol-2-yl)aniline?
The IUPAC name of N-(thiophen-3-ylmethyl)-4-(triazol-2-yl)aniline (CID 43740327) is N-(thiophen-3-ylmethyl)-4-(triazol-2-yl)aniline.
What is the SMILES notation for N-(thiophen-3-ylmethyl)-4-(triazol-2-yl)aniline?
The canonical SMILES for N-(thiophen-3-ylmethyl)-4-(triazol-2-yl)aniline is c1cnn(-c2ccc(NCc3ccsc3)cc2)n1.
What is the InChIKey of N-(thiophen-3-ylmethyl)-4-(triazol-2-yl)aniline?
The InChIKey is HXEJLRLXHSSPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S/c1-3-13(17-15-6-7-16-17)4-2-12(1)14-9-11-5-8-18-10-11/h1-8,10,14H,9H2.
What are the key properties of N-(thiophen-3-ylmethyl)-4-(triazol-2-yl)aniline?
N-(thiophen-3-ylmethyl)-4-(triazol-2-yl)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 N-(thiophen-3-ylmethyl)-4-(triazol-2-yl)aniline is sourced from PubChem (CID 43740327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).