1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-propyltetrazol-5-yl)sulfanylethanone

C15H19N5OS — CID 1452251

IUPAC1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-propyltetrazol-5-yl)sulfanylethanone
SMILESCCCn1nnnc1SCC(=O)N1CCCc2ccccc21
InChIInChI=1S/C15H19N5OS/c1-2-9-20-15(16-17-18-20)22-11-14(21)19-10-5-7-12-6-3-4-8-13(12)19/h3-4,6,8H,2,5,7,9-11H2,1H3
InChIKeyKLJZTXWRIKCTIY-UHFFFAOYSA-N
MW317.42 g/mol
LogP2.15
Rot. Bonds5

About 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-propyltetrazol-5-yl)sulfanylethanone

1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-propyltetrazol-5-yl)sulfanylethanone (PubChem CID 1452251) has the molecular formula C15H19N5OS and a molecular weight of 317.42 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-propyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-propyltetrazol-5-yl)sulfanylethanone
PubChem CID1452251
Molecular FormulaC15H19N5OS
Molecular Weight317.42 g/mol
Exact Mass317.13
IUPAC Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-propyltetrazol-5-yl)sulfanylethanone
SMILESCCCn1nnnc1SCC(=O)N1CCCc2ccccc21
InChIInChI=1S/C15H19N5OS/c1-2-9-20-15(16-17-18-20)22-11-14(21)19-10-5-7-12-6-3-4-8-13(12)19/h3-4,6,8H,2,5,7,9-11H2,1H3
InChIKeyKLJZTXWRIKCTIY-UHFFFAOYSA-N
XLogP2.15
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-propyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-propyltetrazol-5-yl)sulfanylethanone (CID 1452251) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-propyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-propyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-propyltetrazol-5-yl)sulfanylethanone is CCCn1nnnc1SCC(=O)N1CCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-propyltetrazol-5-yl)sulfanylethanone?
The InChIKey is KLJZTXWRIKCTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5OS/c1-2-9-20-15(16-17-18-20)22-11-14(21)19-10-5-7-12-6-3-4-8-13(12)19/h3-4,6,8H,2,5,7,9-11H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-propyltetrazol-5-yl)sulfanylethanone?
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-propyltetrazol-5-yl)sulfanylethanone has a molecular weight of 317.42 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-propyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 1452251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).