2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one

C15H19N5OS — CID 17440342

IUPAC2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1cccc(-n2nnnc2SC(C)C(=O)N2CCCC2)c1
InChIInChI=1S/C15H19N5OS/c1-11-6-5-7-13(10-11)20-15(16-17-18-20)22-12(2)14(21)19-8-3-4-9-19/h5-7,10,12H,3-4,8-9H2,1-2H3
InChIKeyDLPABWZPINBZRV-UHFFFAOYSA-N
MW317.42 g/mol
LogP2.07
Rot. Bonds4

About 2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one

2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 17440342) has the molecular formula C15H19N5OS and a molecular weight of 317.42 g/mol. Its IUPAC name is 2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
PubChem CID17440342
Molecular FormulaC15H19N5OS
Molecular Weight317.42 g/mol
Exact Mass317.13
IUPAC Name2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1cccc(-n2nnnc2SC(C)C(=O)N2CCCC2)c1
InChIInChI=1S/C15H19N5OS/c1-11-6-5-7-13(10-11)20-15(16-17-18-20)22-12(2)14(21)19-8-3-4-9-19/h5-7,10,12H,3-4,8-9H2,1-2H3
InChIKeyDLPABWZPINBZRV-UHFFFAOYSA-N
XLogP2.07
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-thiomorpholin-4-ylpropan-1-one
CID 126437423
(2R)-2-(1-phenyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 7465434
(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 7661580
(2S)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7257184
(2R)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 7713689
(2R)-1-(azepan-1-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 8997529
(2S)-1-(azepan-1-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 8997526
(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 7863769
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 8827702
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-morpholin-4-ylpropan-1-one
CID 46638582
(2R)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 8827755
(2S)-1-(4-ethylpiperazin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 7762419

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one (CID 17440342) is 2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one is Cc1cccc(-n2nnnc2SC(C)C(=O)N2CCCC2)c1.
What is the InChIKey of 2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is DLPABWZPINBZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5OS/c1-11-6-5-7-13(10-11)20-15(16-17-18-20)22-12(2)14(21)19-8-3-4-9-19/h5-7,10,12H,3-4,8-9H2,1-2H3.
What are the key properties of 2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one?
2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 317.42 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 17440342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).