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

C13H13N3S — CID 79214143

IUPAC3-cyclopropyl-5-(2,3-dihydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole
SMILESc1ccc2c(c1)SCC2c1nc(C2CC2)n[nH]1
InChIInChI=1S/C13H13N3S/c1-2-4-11-9(3-1)10(7-17-11)13-14-12(15-16-13)8-5-6-8/h1-4,8,10H,5-7H2,(H,14,15,16)
InChIKeyDTYQMELNEQSSEG-UHFFFAOYSA-N
MW243.33 g/mol
LogP2.92
Rot. Bonds2

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

3-cyclopropyl-5-(2,3-dihydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole (PubChem CID 79214143) has the molecular formula C13H13N3S and a molecular weight of 243.33 g/mol. Its IUPAC name is 3-cyclopropyl-5-(2,3-dihydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclopropyl-5-(2,3-dihydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole
PubChem CID79214143
Molecular FormulaC13H13N3S
Molecular Weight243.33 g/mol
Exact Mass243.08
IUPAC Name3-cyclopropyl-5-(2,3-dihydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole
SMILESc1ccc2c(c1)SCC2c1nc(C2CC2)n[nH]1
InChIInChI=1S/C13H13N3S/c1-2-4-11-9(3-1)10(7-17-11)13-14-12(15-16-13)8-5-6-8/h1-4,8,10H,5-7H2,(H,14,15,16)
InChIKeyDTYQMELNEQSSEG-UHFFFAOYSA-N
XLogP2.92
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-(2,3-dihydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole?
The IUPAC name of 3-cyclopropyl-5-(2,3-dihydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole (CID 79214143) is 3-cyclopropyl-5-(2,3-dihydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-cyclopropyl-5-(2,3-dihydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole?
The canonical SMILES for 3-cyclopropyl-5-(2,3-dihydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole is c1ccc2c(c1)SCC2c1nc(C2CC2)n[nH]1.
What is the InChIKey of 3-cyclopropyl-5-(2,3-dihydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole?
The InChIKey is DTYQMELNEQSSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3S/c1-2-4-11-9(3-1)10(7-17-11)13-14-12(15-16-13)8-5-6-8/h1-4,8,10H,5-7H2,(H,14,15,16).
What are the key properties of 3-cyclopropyl-5-(2,3-dihydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole?
3-cyclopropyl-5-(2,3-dihydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole has a molecular weight of 243.33 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-(2,3-dihydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole is sourced from PubChem (CID 79214143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).