1-(3-fluoro-4-methoxyphenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethanone

C15H17FN4O3S — CID 18099029

IUPAC1-(3-fluoro-4-methoxyphenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
SMILESCOc1ccc(C(=O)CSc2nnnn2CC2CCCO2)cc1F
InChIInChI=1S/C15H17FN4O3S/c1-22-14-5-4-10(7-12(14)16)13(21)9-24-15-17-18-19-20(15)8-11-3-2-6-23-11/h4-5,7,11H,2-3,6,8-9H2,1H3
InChIKeyJDMWRALIDGHGKB-UHFFFAOYSA-N
MW352.39 g/mol
LogP1.97
Rot. Bonds7

About 1-(3-fluoro-4-methoxyphenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethanone

1-(3-fluoro-4-methoxyphenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 18099029) has the molecular formula C15H17FN4O3S and a molecular weight of 352.39 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxyphenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxyphenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
PubChem CID18099029
Molecular FormulaC15H17FN4O3S
Molecular Weight352.39 g/mol
Exact Mass352.10
IUPAC Name1-(3-fluoro-4-methoxyphenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
SMILESCOc1ccc(C(=O)CSc2nnnn2CC2CCCO2)cc1F
InChIInChI=1S/C15H17FN4O3S/c1-22-14-5-4-10(7-12(14)16)13(21)9-24-15-17-18-19-20(15)8-11-3-2-6-23-11/h4-5,7,11H,2-3,6,8-9H2,1H3
InChIKeyJDMWRALIDGHGKB-UHFFFAOYSA-N
XLogP1.97
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(2-methoxy-5-methylphenyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone
CID 94797823
2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanyl-1-(4-propan-2-yloxyphenyl)ethanone
CID 52511255
2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 55373642
5-chloro-2-methoxy-N'-[2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]benzohydrazide
CID 146087102
1-(3-fluoro-4-methoxyphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone
CID 18099148
N-(3-fluoro-4-methylphenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 51259136
1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone
CID 41061350
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 7576906
1-(5-chloro-1-benzofuran-2-yl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone
CID 25481626
N-[(4-methoxyphenyl)carbamoyl]-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 46640592
1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone
CID 41155382
N-[1-(4-fluorophenyl)ethyl]-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 51259203

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethanone (CID 18099029) is 1-(3-fluoro-4-methoxyphenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-(3-fluoro-4-methoxyphenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-(3-fluoro-4-methoxyphenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethanone is COc1ccc(C(=O)CSc2nnnn2CC2CCCO2)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methoxyphenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is JDMWRALIDGHGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O3S/c1-22-14-5-4-10(7-12(14)16)13(21)9-24-15-17-18-19-20(15)8-11-3-2-6-23-11/h4-5,7,11H,2-3,6,8-9H2,1H3.
What are the key properties of 1-(3-fluoro-4-methoxyphenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethanone?
1-(3-fluoro-4-methoxyphenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 352.39 g/mol, XLogP of 1.97, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methoxyphenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 18099029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).