1-(3-fluoro-4-methoxyphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone

C13H15FN4O2S — CID 18099148

IUPAC1-(3-fluoro-4-methoxyphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone
SMILESCOc1ccc(C(=O)CSc2nnnn2C(C)C)cc1F
InChIInChI=1S/C13H15FN4O2S/c1-8(2)18-13(15-16-17-18)21-7-11(19)9-4-5-12(20-3)10(14)6-9/h4-6,8H,7H2,1-3H3
InChIKeyZIRGPAYRIROLDU-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.38
Rot. Bonds6

About 1-(3-fluoro-4-methoxyphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone

1-(3-fluoro-4-methoxyphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone (PubChem CID 18099148) has the molecular formula C13H15FN4O2S and a molecular weight of 310.35 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxyphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxyphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone
PubChem CID18099148
Molecular FormulaC13H15FN4O2S
Molecular Weight310.35 g/mol
Exact Mass310.09
IUPAC Name1-(3-fluoro-4-methoxyphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone
SMILESCOc1ccc(C(=O)CSc2nnnn2C(C)C)cc1F
InChIInChI=1S/C13H15FN4O2S/c1-8(2)18-13(15-16-17-18)21-7-11(19)9-4-5-12(20-3)10(14)6-9/h4-6,8H,7H2,1-3H3
InChIKeyZIRGPAYRIROLDU-UHFFFAOYSA-N
XLogP2.38
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 7576906
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 7545952
1-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethanone
CID 43220189
1-(3-fluoro-4-methoxyphenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
CID 18099029
2-(4-chlorophenyl)sulfanyl-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 43220181
N-(5-chloro-2-methoxyphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 26428388
1-(3-fluoro-4-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone
CID 43220185
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 7545967
1-(3-fluoro-4-methoxyphenyl)-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 34427936
1-(3-fluoro-4-methoxyphenyl)-2-(1,3-oxazol-2-ylsulfanyl)ethanone
CID 106923949
2-butan-2-ylsulfanyl-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 43220186
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dimethoxyphenyl)ethanone
CID 2610082

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone (CID 18099148) is 1-(3-fluoro-4-methoxyphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-(3-fluoro-4-methoxyphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-(3-fluoro-4-methoxyphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone is COc1ccc(C(=O)CSc2nnnn2C(C)C)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methoxyphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone?
The InChIKey is ZIRGPAYRIROLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O2S/c1-8(2)18-13(15-16-17-18)21-7-11(19)9-4-5-12(20-3)10(14)6-9/h4-6,8H,7H2,1-3H3.
What are the key properties of 1-(3-fluoro-4-methoxyphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone?
1-(3-fluoro-4-methoxyphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone has a molecular weight of 310.35 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methoxyphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 18099148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).