1-[4-(1-methyltetrazol-5-yl)sulfanylbutyl]pyrrolidin-2-one

C10H17N5OS — CID 154511699

IUPAC1-[4-(1-methyltetrazol-5-yl)sulfanylbutyl]pyrrolidin-2-one
SMILESCn1nnnc1SCCCCN1CCCC1=O
InChIInChI=1S/C10H17N5OS/c1-14-10(11-12-13-14)17-8-3-2-6-15-7-4-5-9(15)16/h2-8H2,1H3
InChIKeyYNQCBAIUPUXXNO-UHFFFAOYSA-N
MW255.35 g/mol
LogP0.70
Rot. Bonds6

About 1-[4-(1-methyltetrazol-5-yl)sulfanylbutyl]pyrrolidin-2-one

1-[4-(1-methyltetrazol-5-yl)sulfanylbutyl]pyrrolidin-2-one (PubChem CID 154511699) has the molecular formula C10H17N5OS and a molecular weight of 255.35 g/mol. Its IUPAC name is 1-[4-(1-methyltetrazol-5-yl)sulfanylbutyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-(1-methyltetrazol-5-yl)sulfanylbutyl]pyrrolidin-2-one
PubChem CID154511699
Molecular FormulaC10H17N5OS
Molecular Weight255.35 g/mol
Exact Mass255.12
IUPAC Name1-[4-(1-methyltetrazol-5-yl)sulfanylbutyl]pyrrolidin-2-one
SMILESCn1nnnc1SCCCCN1CCCC1=O
InChIInChI=1S/C10H17N5OS/c1-14-10(11-12-13-14)17-8-3-2-6-15-7-4-5-9(15)16/h2-8H2,1H3
InChIKeyYNQCBAIUPUXXNO-UHFFFAOYSA-N
XLogP0.70
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1-Butyl-1H-tetrazol-5-ylsulfanyl)-1-pyrrolidin-1-yl-ethanone
CID 3212940
Butanamide, N-cyclohexyl-N-ethyl-4-((1-methyl-1H-tetrazol-5-yl)thio)-
CID 3062250
2-(1-Propyl-1H-tetrazol-5-ylsulfanyl)-1-pyrrolidin-1-yl-ethanone
CID 1452244
2-(1-Butyl-1H-tetrazol-5-ylsulfanyl)-N,N-diethyl-acetamide
CID 3212938
1-methyl-1H-tetraazol-5-yl 2-oxo-2-(1-pyrrolidinyl)ethyl sulfide
CID 4013606
1-Pyrrolidin-1-yl-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 53578392
1-(2,2,2-Trifluoroethyl)-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpyrrolidin-2-one
CID 56792406
(2S)-1-pyrrolidin-1-yl-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 95297910
(2R)-1-pyrrolidin-1-yl-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 95297911
(3R)-1-(2,2,2-trifluoroethyl)-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpyrrolidin-2-one
CID 95629981
(3S)-1-(2,2,2-trifluoroethyl)-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpyrrolidin-2-one
CID 95629982
N,N-bis(3-methylbutyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 2423124

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-methyltetrazol-5-yl)sulfanylbutyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-(1-methyltetrazol-5-yl)sulfanylbutyl]pyrrolidin-2-one (CID 154511699) is 1-[4-(1-methyltetrazol-5-yl)sulfanylbutyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-(1-methyltetrazol-5-yl)sulfanylbutyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-(1-methyltetrazol-5-yl)sulfanylbutyl]pyrrolidin-2-one is Cn1nnnc1SCCCCN1CCCC1=O.
What is the InChIKey of 1-[4-(1-methyltetrazol-5-yl)sulfanylbutyl]pyrrolidin-2-one?
The InChIKey is YNQCBAIUPUXXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5OS/c1-14-10(11-12-13-14)17-8-3-2-6-15-7-4-5-9(15)16/h2-8H2,1H3.
What are the key properties of 1-[4-(1-methyltetrazol-5-yl)sulfanylbutyl]pyrrolidin-2-one?
1-[4-(1-methyltetrazol-5-yl)sulfanylbutyl]pyrrolidin-2-one has a molecular weight of 255.35 g/mol, XLogP of 0.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-methyltetrazol-5-yl)sulfanylbutyl]pyrrolidin-2-one is sourced from PubChem (CID 154511699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).