3-(1-benzothiophen-2-yl)-5-propan-2-yl-1H-1,2,4-triazole

C13H13N3S — CID 61406566

IUPAC3-(1-benzothiophen-2-yl)-5-propan-2-yl-1H-1,2,4-triazole
SMILESCC(C)c1nc(-c2cc3ccccc3s2)n[nH]1
InChIInChI=1S/C13H13N3S/c1-8(2)12-14-13(16-15-12)11-7-9-5-3-4-6-10(9)17-11/h3-8H,1-2H3,(H,14,15,16)
InChIKeyYYXHDCPVMXRLPA-UHFFFAOYSA-N
MW243.34 g/mol
LogP3.81
Rot. Bonds2

About 3-(1-benzothiophen-2-yl)-5-propan-2-yl-1H-1,2,4-triazole

3-(1-benzothiophen-2-yl)-5-propan-2-yl-1H-1,2,4-triazole (PubChem CID 61406566) has the molecular formula C13H13N3S and a molecular weight of 243.34 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)-5-propan-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(1-benzothiophen-2-yl)-5-propan-2-yl-1H-1,2,4-triazole
PubChem CID61406566
Molecular FormulaC13H13N3S
Molecular Weight243.34 g/mol
Exact Mass243.08
IUPAC Name3-(1-benzothiophen-2-yl)-5-propan-2-yl-1H-1,2,4-triazole
SMILESCC(C)c1nc(-c2cc3ccccc3s2)n[nH]1
InChIInChI=1S/C13H13N3S/c1-8(2)12-14-13(16-15-12)11-7-9-5-3-4-6-10(9)17-11/h3-8H,1-2H3,(H,14,15,16)
InChIKeyYYXHDCPVMXRLPA-UHFFFAOYSA-N
XLogP3.81
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.34
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-yl)-5-propan-2-yl-1H-1,2,4-triazole?
The IUPAC name of 3-(1-benzothiophen-2-yl)-5-propan-2-yl-1H-1,2,4-triazole (CID 61406566) is 3-(1-benzothiophen-2-yl)-5-propan-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(1-benzothiophen-2-yl)-5-propan-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 3-(1-benzothiophen-2-yl)-5-propan-2-yl-1H-1,2,4-triazole is CC(C)c1nc(-c2cc3ccccc3s2)n[nH]1.
What is the InChIKey of 3-(1-benzothiophen-2-yl)-5-propan-2-yl-1H-1,2,4-triazole?
The InChIKey is YYXHDCPVMXRLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3S/c1-8(2)12-14-13(16-15-12)11-7-9-5-3-4-6-10(9)17-11/h3-8H,1-2H3,(H,14,15,16).
What are the key properties of 3-(1-benzothiophen-2-yl)-5-propan-2-yl-1H-1,2,4-triazole?
3-(1-benzothiophen-2-yl)-5-propan-2-yl-1H-1,2,4-triazole has a molecular weight of 243.34 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-2-yl)-5-propan-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 61406566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).