3-(1-benzothiophen-3-yl)-4-cyclopropyl-1,2,4-triazole

C13H11N3S — CID 115394139

IUPAC3-(1-benzothiophen-3-yl)-4-cyclopropyl-1,2,4-triazole
SMILESc1ccc2c(-c3nncn3C3CC3)csc2c1
InChIInChI=1S/C13H11N3S/c1-2-4-12-10(3-1)11(7-17-12)13-15-14-8-16(13)9-5-6-9/h1-4,7-9H,5-6H2
InChIKeyZHRCXIJITQVRNT-UHFFFAOYSA-N
MW241.32 g/mol
LogP3.49
Rot. Bonds2

About 3-(1-benzothiophen-3-yl)-4-cyclopropyl-1,2,4-triazole

3-(1-benzothiophen-3-yl)-4-cyclopropyl-1,2,4-triazole (PubChem CID 115394139) has the molecular formula C13H11N3S and a molecular weight of 241.32 g/mol. Its IUPAC name is 3-(1-benzothiophen-3-yl)-4-cyclopropyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(1-benzothiophen-3-yl)-4-cyclopropyl-1,2,4-triazole
PubChem CID115394139
Molecular FormulaC13H11N3S
Molecular Weight241.32 g/mol
Exact Mass241.07
IUPAC Name3-(1-benzothiophen-3-yl)-4-cyclopropyl-1,2,4-triazole
SMILESc1ccc2c(-c3nncn3C3CC3)csc2c1
InChIInChI=1S/C13H11N3S/c1-2-4-12-10(3-1)11(7-17-12)13-15-14-8-16(13)9-5-6-9/h1-4,7-9H,5-6H2
InChIKeyZHRCXIJITQVRNT-UHFFFAOYSA-N
XLogP3.49
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-cyclopropyl-1,2,4-triazol-3-yl)-6-methylaniline
CID 62694901
3-(2-bromo-3-methylphenyl)-4-cyclopropyl-1,2,4-triazole
CID 107984344
3-(2-chloro-3-fluorophenyl)-4-cyclopropyl-1,2,4-triazole
CID 115394081
2-(1-benzothiophen-3-yl)-9-cyclohexylpurin-6-amine
CID 117089555
2-(4-cyclohexyl-1,2,4-triazol-3-yl)-N-methylaniline
CID 62710243
3-(1-benzothiophen-3-yl)-5-chloro-1,2,4-oxadiazole
CID 62698853
4-cyclopropyl-3-(3,4-dimethylphenyl)-1,2,4-triazole
CID 115394164
N-[[5-(1-benzothiophen-3-yl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine
CID 62139251
6-(1-benzothiophen-3-yl)-3-methyl-1,2,4-triazin-5-amine
CID 116823524
5-(1-benzothiophen-3-yl)-N-cyclopropyl-1H-pyrazol-3-amine
CID 116827364
6-(1-benzothiophen-3-yl)indolo[1,2-c]quinazoline
CID 45276789
2-(1-benzothiophen-3-yl)-1-methylpyrrole
CID 134861873

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-3-yl)-4-cyclopropyl-1,2,4-triazole?
The IUPAC name of 3-(1-benzothiophen-3-yl)-4-cyclopropyl-1,2,4-triazole (CID 115394139) is 3-(1-benzothiophen-3-yl)-4-cyclopropyl-1,2,4-triazole.
What is the SMILES notation for 3-(1-benzothiophen-3-yl)-4-cyclopropyl-1,2,4-triazole?
The canonical SMILES for 3-(1-benzothiophen-3-yl)-4-cyclopropyl-1,2,4-triazole is c1ccc2c(-c3nncn3C3CC3)csc2c1.
What is the InChIKey of 3-(1-benzothiophen-3-yl)-4-cyclopropyl-1,2,4-triazole?
The InChIKey is ZHRCXIJITQVRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3S/c1-2-4-12-10(3-1)11(7-17-12)13-15-14-8-16(13)9-5-6-9/h1-4,7-9H,5-6H2.
What are the key properties of 3-(1-benzothiophen-3-yl)-4-cyclopropyl-1,2,4-triazole?
3-(1-benzothiophen-3-yl)-4-cyclopropyl-1,2,4-triazole has a molecular weight of 241.32 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-3-yl)-4-cyclopropyl-1,2,4-triazole is sourced from PubChem (CID 115394139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).