2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone

C15H19N5O2S — CID 51244716

IUPAC2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone
SMILESCOc1ccc(Cn2nnnc2SCC(=O)N2CCCC2)cc1
InChIInChI=1S/C15H19N5O2S/c1-22-13-6-4-12(5-7-13)10-20-15(16-17-18-20)23-11-14(21)19-8-2-3-9-19/h4-7H,2-3,8-11H2,1H3
InChIKeyHDDREMNWLKYRFB-UHFFFAOYSA-N
MW333.42 g/mol
LogP1.44
Rot. Bonds6

About 2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone

2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone (PubChem CID 51244716) has the molecular formula C15H19N5O2S and a molecular weight of 333.42 g/mol. Its IUPAC name is 2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone
PubChem CID51244716
Molecular FormulaC15H19N5O2S
Molecular Weight333.42 g/mol
Exact Mass333.13
IUPAC Name2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone
SMILESCOc1ccc(Cn2nnnc2SCC(=O)N2CCCC2)cc1
InChIInChI=1S/C15H19N5O2S/c1-22-13-6-4-12(5-7-13)10-20-15(16-17-18-20)23-11-14(21)19-8-2-3-9-19/h4-7H,2-3,8-11H2,1H3
InChIKeyHDDREMNWLKYRFB-UHFFFAOYSA-N
XLogP1.44
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1-benzyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 17392960
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1-piperidin-1-ylethanone
CID 713698
N-[(4-fluorophenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide
CID 27091861
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylethanone
CID 42894502
(4S)-5-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 41112487
1-[(4-methoxyphenyl)methyl]tetrazole-5-carboxylic acid
CID 12752372
3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylpropanenitrile
CID 24522665
4-chloro-N'-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetyl]benzohydrazide
CID 26387767
N-(2,5-dichlorophenyl)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide
CID 55432186
2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 24519850
1-(azocan-1-yl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 51145499
2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 40656149

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone (CID 51244716) is 2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone is COc1ccc(Cn2nnnc2SCC(=O)N2CCCC2)cc1.
What is the InChIKey of 2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone?
The InChIKey is HDDREMNWLKYRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2S/c1-22-13-6-4-12(5-7-13)10-20-15(16-17-18-20)23-11-14(21)19-8-2-3-9-19/h4-7H,2-3,8-11H2,1H3.
What are the key properties of 2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone?
2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone has a molecular weight of 333.42 g/mol, XLogP of 1.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 51244716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).