1-(2,4-difluoro-5-methoxyphenyl)-4-propyltetrazol-5-one

C11H12F2N4O2 — CID 19882797

IUPAC1-(2,4-difluoro-5-methoxyphenyl)-4-propyltetrazol-5-one
SMILESCCCn1nnn(-c2cc(OC)c(F)cc2F)c1=O
InChIInChI=1S/C11H12F2N4O2/c1-3-4-16-11(18)17(15-14-16)9-6-10(19-2)8(13)5-7(9)12/h5-6H,3-4H2,1-2H3
InChIKeyXBBJWOIXDFQERD-UHFFFAOYSA-N
MW270.24 g/mol
LogP1.13
Rot. Bonds4

About 1-(2,4-difluoro-5-methoxyphenyl)-4-propyltetrazol-5-one

1-(2,4-difluoro-5-methoxyphenyl)-4-propyltetrazol-5-one (PubChem CID 19882797) has the molecular formula C11H12F2N4O2 and a molecular weight of 270.24 g/mol. Its IUPAC name is 1-(2,4-difluoro-5-methoxyphenyl)-4-propyltetrazol-5-one.

Molecular Properties

Compound Name1-(2,4-difluoro-5-methoxyphenyl)-4-propyltetrazol-5-one
PubChem CID19882797
Molecular FormulaC11H12F2N4O2
Molecular Weight270.24 g/mol
Exact Mass270.09
IUPAC Name1-(2,4-difluoro-5-methoxyphenyl)-4-propyltetrazol-5-one
SMILESCCCn1nnn(-c2cc(OC)c(F)cc2F)c1=O
InChIInChI=1S/C11H12F2N4O2/c1-3-4-16-11(18)17(15-14-16)9-6-10(19-2)8(13)5-7(9)12/h5-6H,3-4H2,1-2H3
InChIKeyXBBJWOIXDFQERD-UHFFFAOYSA-N
XLogP1.13
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-Methoxyphenyl)-1,1-dimethylurea
CID 34178
1-(3-Methoxyphenyl)-3-methylurea
CID 4548688
3-Pyrazolin-5-one, 2,3-dimethyl-1-(3-difluoromethoxyphenyl)-
CID 3046479
1-Butan-2-yl-3-(3-methoxyphenyl)urea
CID 17267303
6-(3-methoxyphenyl)-3-propan-2-yl-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dione
CID 155565031
1-[(2-Fluoro-5-methoxyphenyl)carbamoyl]-1,3-dimethylurea
CID 23274858
N,N-diethyl-N'-(3-methoxyphenyl)urea
CID 5199218
3-Amino-1-(2,4-difluoro-5-methoxyphenyl)urea
CID 146082091
1-(3-Fluorophenyl)-4-(4-methoxyphenyl)tetrazol-5-one
CID 168342103
1-Cyclopentyl-3-(3-methoxyphenyl)urea
CID 6470680
1-[2-(Dimethylamino)ethyl]-3-(3-methoxyphenyl)imidazolidin-2-one
CID 23275106
HG864A 2-(3-methoxyphenyl)-5-methyl-tetrazolone
CID 90215452

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluoro-5-methoxyphenyl)-4-propyltetrazol-5-one?
The IUPAC name of 1-(2,4-difluoro-5-methoxyphenyl)-4-propyltetrazol-5-one (CID 19882797) is 1-(2,4-difluoro-5-methoxyphenyl)-4-propyltetrazol-5-one.
What is the SMILES notation for 1-(2,4-difluoro-5-methoxyphenyl)-4-propyltetrazol-5-one?
The canonical SMILES for 1-(2,4-difluoro-5-methoxyphenyl)-4-propyltetrazol-5-one is CCCn1nnn(-c2cc(OC)c(F)cc2F)c1=O.
What is the InChIKey of 1-(2,4-difluoro-5-methoxyphenyl)-4-propyltetrazol-5-one?
The InChIKey is XBBJWOIXDFQERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N4O2/c1-3-4-16-11(18)17(15-14-16)9-6-10(19-2)8(13)5-7(9)12/h5-6H,3-4H2,1-2H3.
What are the key properties of 1-(2,4-difluoro-5-methoxyphenyl)-4-propyltetrazol-5-one?
1-(2,4-difluoro-5-methoxyphenyl)-4-propyltetrazol-5-one has a molecular weight of 270.24 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluoro-5-methoxyphenyl)-4-propyltetrazol-5-one is sourced from PubChem (CID 19882797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).