1-pyrrolidin-1-yl-2-[1-(5,6,7,8-tetrahydronaphthalen-1-yl)tetrazol-5-yl]sulfanylethanone

C17H21N5OS — CID 3228994

IUPAC1-pyrrolidin-1-yl-2-[1-(5,6,7,8-tetrahydronaphthalen-1-yl)tetrazol-5-yl]sulfanylethanone
SMILESO=C(CSc1nnnn1-c1cccc2c1CCCC2)N1CCCC1
InChIInChI=1S/C17H21N5OS/c23-16(21-10-3-4-11-21)12-24-17-18-19-20-22(17)15-9-5-7-13-6-1-2-8-14(13)15/h5,7,9H,1-4,6,8,10-12H2
InChIKeyRCCJFOXFXBCCJX-UHFFFAOYSA-N
MW343.46 g/mol
LogP2.26
Rot. Bonds4

About 1-pyrrolidin-1-yl-2-[1-(5,6,7,8-tetrahydronaphthalen-1-yl)tetrazol-5-yl]sulfanylethanone

1-pyrrolidin-1-yl-2-[1-(5,6,7,8-tetrahydronaphthalen-1-yl)tetrazol-5-yl]sulfanylethanone (PubChem CID 3228994) has the molecular formula C17H21N5OS and a molecular weight of 343.46 g/mol. Its IUPAC name is 1-pyrrolidin-1-yl-2-[1-(5,6,7,8-tetrahydronaphthalen-1-yl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-pyrrolidin-1-yl-2-[1-(5,6,7,8-tetrahydronaphthalen-1-yl)tetrazol-5-yl]sulfanylethanone
PubChem CID3228994
Molecular FormulaC17H21N5OS
Molecular Weight343.46 g/mol
Exact Mass343.15
IUPAC Name1-pyrrolidin-1-yl-2-[1-(5,6,7,8-tetrahydronaphthalen-1-yl)tetrazol-5-yl]sulfanylethanone
SMILESO=C(CSc1nnnn1-c1cccc2c1CCCC2)N1CCCC1
InChIInChI=1S/C17H21N5OS/c23-16(21-10-3-4-11-21)12-24-17-18-19-20-22(17)15-9-5-7-13-6-1-2-8-14(13)15/h5,7,9H,1-4,6,8,10-12H2
InChIKeyRCCJFOXFXBCCJX-UHFFFAOYSA-N
XLogP2.26
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-yl-2-[1-(5,6,7,8-tetrahydronaphthalen-1-yl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-pyrrolidin-1-yl-2-[1-(5,6,7,8-tetrahydronaphthalen-1-yl)tetrazol-5-yl]sulfanylethanone (CID 3228994) is 1-pyrrolidin-1-yl-2-[1-(5,6,7,8-tetrahydronaphthalen-1-yl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-pyrrolidin-1-yl-2-[1-(5,6,7,8-tetrahydronaphthalen-1-yl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-pyrrolidin-1-yl-2-[1-(5,6,7,8-tetrahydronaphthalen-1-yl)tetrazol-5-yl]sulfanylethanone is O=C(CSc1nnnn1-c1cccc2c1CCCC2)N1CCCC1.
What is the InChIKey of 1-pyrrolidin-1-yl-2-[1-(5,6,7,8-tetrahydronaphthalen-1-yl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is RCCJFOXFXBCCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS/c23-16(21-10-3-4-11-21)12-24-17-18-19-20-22(17)15-9-5-7-13-6-1-2-8-14(13)15/h5,7,9H,1-4,6,8,10-12H2.
What are the key properties of 1-pyrrolidin-1-yl-2-[1-(5,6,7,8-tetrahydronaphthalen-1-yl)tetrazol-5-yl]sulfanylethanone?
1-pyrrolidin-1-yl-2-[1-(5,6,7,8-tetrahydronaphthalen-1-yl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 343.46 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-yl-2-[1-(5,6,7,8-tetrahydronaphthalen-1-yl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 3228994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).