N-[(5-phenyl-2H-triazol-4-yl)methyl]thiophen-3-amine

C13H12N4S — CID 66351237

IUPACN-[(5-phenyl-2H-triazol-4-yl)methyl]thiophen-3-amine
SMILESc1ccc(-c2n[nH]nc2CNc2ccsc2)cc1
InChIInChI=1S/C13H12N4S/c1-2-4-10(5-3-1)13-12(15-17-16-13)8-14-11-6-7-18-9-11/h1-7,9,14H,8H2,(H,15,16,17)
InChIKeyIVFMWHUGNNDGDD-UHFFFAOYSA-N
MW256.33 g/mol
LogP3.15
Rot. Bonds4

About N-[(5-phenyl-2H-triazol-4-yl)methyl]thiophen-3-amine

N-[(5-phenyl-2H-triazol-4-yl)methyl]thiophen-3-amine (PubChem CID 66351237) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is N-[(5-phenyl-2H-triazol-4-yl)methyl]thiophen-3-amine.

Molecular Properties

Compound NameN-[(5-phenyl-2H-triazol-4-yl)methyl]thiophen-3-amine
PubChem CID66351237
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC NameN-[(5-phenyl-2H-triazol-4-yl)methyl]thiophen-3-amine
SMILESc1ccc(-c2n[nH]nc2CNc2ccsc2)cc1
InChIInChI=1S/C13H12N4S/c1-2-4-10(5-3-1)13-12(15-17-16-13)8-14-11-6-7-18-9-11/h1-7,9,14H,8H2,(H,15,16,17)
InChIKeyIVFMWHUGNNDGDD-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-[(5-phenyl-2H-triazol-4-yl)methyl]thiophen-3-amine?
The IUPAC name of N-[(5-phenyl-2H-triazol-4-yl)methyl]thiophen-3-amine (CID 66351237) is N-[(5-phenyl-2H-triazol-4-yl)methyl]thiophen-3-amine.
What is the SMILES notation for N-[(5-phenyl-2H-triazol-4-yl)methyl]thiophen-3-amine?
The canonical SMILES for N-[(5-phenyl-2H-triazol-4-yl)methyl]thiophen-3-amine is c1ccc(-c2n[nH]nc2CNc2ccsc2)cc1.
What is the InChIKey of N-[(5-phenyl-2H-triazol-4-yl)methyl]thiophen-3-amine?
The InChIKey is IVFMWHUGNNDGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S/c1-2-4-10(5-3-1)13-12(15-17-16-13)8-14-11-6-7-18-9-11/h1-7,9,14H,8H2,(H,15,16,17).
What are the key properties of N-[(5-phenyl-2H-triazol-4-yl)methyl]thiophen-3-amine?
N-[(5-phenyl-2H-triazol-4-yl)methyl]thiophen-3-amine 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-[(5-phenyl-2H-triazol-4-yl)methyl]thiophen-3-amine is sourced from PubChem (CID 66351237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).