1-benzyl-4-[1-(5-chlorothiophen-2-yl)propan-2-yl]triazole

C16H16ClN3S — CID 112718879

IUPAC1-benzyl-4-[1-(5-chlorothiophen-2-yl)propan-2-yl]triazole
SMILESCC(Cc1ccc(Cl)s1)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C16H16ClN3S/c1-12(9-14-7-8-16(17)21-14)15-11-20(19-18-15)10-13-5-3-2-4-6-13/h2-8,11-12H,9-10H2,1H3
InChIKeyIFIVDIGGOFZUMZ-UHFFFAOYSA-N
MW317.85 g/mol
LogP4.39
Rot. Bonds5

About 1-benzyl-4-[1-(5-chlorothiophen-2-yl)propan-2-yl]triazole

1-benzyl-4-[1-(5-chlorothiophen-2-yl)propan-2-yl]triazole (PubChem CID 112718879) has the molecular formula C16H16ClN3S and a molecular weight of 317.85 g/mol. Its IUPAC name is 1-benzyl-4-[1-(5-chlorothiophen-2-yl)propan-2-yl]triazole.

Molecular Properties

Compound Name1-benzyl-4-[1-(5-chlorothiophen-2-yl)propan-2-yl]triazole
PubChem CID112718879
Molecular FormulaC16H16ClN3S
Molecular Weight317.85 g/mol
Exact Mass317.08
IUPAC Name1-benzyl-4-[1-(5-chlorothiophen-2-yl)propan-2-yl]triazole
SMILESCC(Cc1ccc(Cl)s1)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C16H16ClN3S/c1-12(9-14-7-8-16(17)21-14)15-11-20(19-18-15)10-13-5-3-2-4-6-13/h2-8,11-12H,9-10H2,1H3
InChIKeyIFIVDIGGOFZUMZ-UHFFFAOYSA-N
XLogP4.39
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.85
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[1-(5-chlorothiophen-2-yl)propan-2-yl]triazole?
The IUPAC name of 1-benzyl-4-[1-(5-chlorothiophen-2-yl)propan-2-yl]triazole (CID 112718879) is 1-benzyl-4-[1-(5-chlorothiophen-2-yl)propan-2-yl]triazole.
What is the SMILES notation for 1-benzyl-4-[1-(5-chlorothiophen-2-yl)propan-2-yl]triazole?
The canonical SMILES for 1-benzyl-4-[1-(5-chlorothiophen-2-yl)propan-2-yl]triazole is CC(Cc1ccc(Cl)s1)c1cn(Cc2ccccc2)nn1.
What is the InChIKey of 1-benzyl-4-[1-(5-chlorothiophen-2-yl)propan-2-yl]triazole?
The InChIKey is IFIVDIGGOFZUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3S/c1-12(9-14-7-8-16(17)21-14)15-11-20(19-18-15)10-13-5-3-2-4-6-13/h2-8,11-12H,9-10H2,1H3.
What are the key properties of 1-benzyl-4-[1-(5-chlorothiophen-2-yl)propan-2-yl]triazole?
1-benzyl-4-[1-(5-chlorothiophen-2-yl)propan-2-yl]triazole has a molecular weight of 317.85 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[1-(5-chlorothiophen-2-yl)propan-2-yl]triazole is sourced from PubChem (CID 112718879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).