1-(3-fluoro-4-methoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanamine

C11H14FN5OS — CID 107524453

IUPAC1-(3-fluoro-4-methoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanamine
SMILESCOc1ccc(C(N)CSc2nnnn2C)cc1F
InChIInChI=1S/C11H14FN5OS/c1-17-11(14-15-16-17)19-6-9(13)7-3-4-10(18-2)8(12)5-7/h3-5,9H,6,13H2,1-2H3
InChIKeyDMHNTTIILIDADK-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.15
Rot. Bonds5

About 1-(3-fluoro-4-methoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanamine

1-(3-fluoro-4-methoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanamine (PubChem CID 107524453) has the molecular formula C11H14FN5OS and a molecular weight of 283.33 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanamine.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanamine
PubChem CID107524453
Molecular FormulaC11H14FN5OS
Molecular Weight283.33 g/mol
Exact Mass283.09
IUPAC Name1-(3-fluoro-4-methoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanamine
SMILESCOc1ccc(C(N)CSc2nnnn2C)cc1F
InChIInChI=1S/C11H14FN5OS/c1-17-11(14-15-16-17)19-6-9(13)7-3-4-10(18-2)8(12)5-7/h3-5,9H,6,13H2,1-2H3
InChIKeyDMHNTTIILIDADK-UHFFFAOYSA-N
XLogP1.15
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanamine (CID 107524453) is 1-(3-fluoro-4-methoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanamine.
What is the SMILES notation for 1-(3-fluoro-4-methoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The canonical SMILES for 1-(3-fluoro-4-methoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanamine is COc1ccc(C(N)CSc2nnnn2C)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The InChIKey is DMHNTTIILIDADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN5OS/c1-17-11(14-15-16-17)19-6-9(13)7-3-4-10(18-2)8(12)5-7/h3-5,9H,6,13H2,1-2H3.
What are the key properties of 1-(3-fluoro-4-methoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
1-(3-fluoro-4-methoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanamine has a molecular weight of 283.33 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanamine is sourced from PubChem (CID 107524453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).