2-(1-benzyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylethanone

C14H17N5OS — CID 17392960

IUPAC2-(1-benzyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1nnnn1Cc1ccccc1)N1CCCC1
InChIInChI=1S/C14H17N5OS/c20-13(18-8-4-5-9-18)11-21-14-15-16-17-19(14)10-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2
InChIKeyMOOYRZTZZBBTNL-UHFFFAOYSA-N
MW303.39 g/mol
LogP1.44
Rot. Bonds5

About 2-(1-benzyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylethanone

2-(1-benzyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylethanone (PubChem CID 17392960) has the molecular formula C14H17N5OS and a molecular weight of 303.39 g/mol. Its IUPAC name is 2-(1-benzyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(1-benzyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylethanone
PubChem CID17392960
Molecular FormulaC14H17N5OS
Molecular Weight303.39 g/mol
Exact Mass303.12
IUPAC Name2-(1-benzyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1nnnn1Cc1ccccc1)N1CCCC1
InChIInChI=1S/C14H17N5OS/c20-13(18-8-4-5-9-18)11-21-14-15-16-17-19(14)10-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2
InChIKeyMOOYRZTZZBBTNL-UHFFFAOYSA-N
XLogP1.44
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(1-benzyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylethanone (CID 17392960) is 2-(1-benzyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(1-benzyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(1-benzyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylethanone is O=C(CSc1nnnn1Cc1ccccc1)N1CCCC1.
What is the InChIKey of 2-(1-benzyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylethanone?
The InChIKey is MOOYRZTZZBBTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5OS/c20-13(18-8-4-5-9-18)11-21-14-15-16-17-19(14)10-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2.
What are the key properties of 2-(1-benzyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylethanone?
2-(1-benzyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylethanone has a molecular weight of 303.39 g/mol, XLogP of 1.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 17392960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).