2-[5-[(5-fluoro-2-methylphenyl)methylsulfanyl]tetrazol-1-yl]-N-methylethanamine

C12H16FN5S — CID 105375397

IUPAC2-[5-[(5-fluoro-2-methylphenyl)methylsulfanyl]tetrazol-1-yl]-N-methylethanamine
SMILESCNCCn1nnnc1SCc1cc(F)ccc1C
InChIInChI=1S/C12H16FN5S/c1-9-3-4-11(13)7-10(9)8-19-12-15-16-17-18(12)6-5-14-2/h3-4,7,14H,5-6,8H2,1-2H3
InChIKeyPOXJNSVUVFNVHR-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.63
Rot. Bonds6

About 2-[5-[(5-fluoro-2-methylphenyl)methylsulfanyl]tetrazol-1-yl]-N-methylethanamine

2-[5-[(5-fluoro-2-methylphenyl)methylsulfanyl]tetrazol-1-yl]-N-methylethanamine (PubChem CID 105375397) has the molecular formula C12H16FN5S and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-[5-[(5-fluoro-2-methylphenyl)methylsulfanyl]tetrazol-1-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[5-[(5-fluoro-2-methylphenyl)methylsulfanyl]tetrazol-1-yl]-N-methylethanamine
PubChem CID105375397
Molecular FormulaC12H16FN5S
Molecular Weight281.36 g/mol
Exact Mass281.11
IUPAC Name2-[5-[(5-fluoro-2-methylphenyl)methylsulfanyl]tetrazol-1-yl]-N-methylethanamine
SMILESCNCCn1nnnc1SCc1cc(F)ccc1C
InChIInChI=1S/C12H16FN5S/c1-9-3-4-11(13)7-10(9)8-19-12-15-16-17-18(12)6-5-14-2/h3-4,7,14H,5-6,8H2,1-2H3
InChIKeyPOXJNSVUVFNVHR-UHFFFAOYSA-N
XLogP1.63
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-2-[5-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]ethanamine
CID 104795003
2-(5-but-2-enylsulfanyltetrazol-1-yl)-N-methylethanamine
CID 77104131
2-[5-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]ethanol
CID 104795012
[5-[(5-fluoro-2-methylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 105371925
N-[2-[5-[(4-chloro-2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]ethyl]cyclopropanamine
CID 114859690
N-[2-[5-[(3-bromo-5-fluorophenyl)methylsulfanyl]tetrazol-1-yl]ethyl]cyclopropanamine
CID 79697402
N-methyl-2-[5-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]tetrazol-1-yl]ethanamine
CID 103015642
1-(5-fluoro-2-methylphenyl)-N-methylmethanamine
CID 63049128
1-(3-methoxyphenyl)-2-[1-[2-(methylamino)ethyl]tetrazol-5-yl]sulfanylethanol
CID 81135186
N-(2-methoxyethyl)-2-[5-[(5-methyl-3-pyridinyl)methylsulfanyl]tetrazol-1-yl]ethanamine
CID 102879327
2-[5-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]tetrazol-1-yl]-N-methylethanamine
CID 116524165
5-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1-(4-methylphenyl)tetrazole
CID 26240693

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(5-fluoro-2-methylphenyl)methylsulfanyl]tetrazol-1-yl]-N-methylethanamine?
The IUPAC name of 2-[5-[(5-fluoro-2-methylphenyl)methylsulfanyl]tetrazol-1-yl]-N-methylethanamine (CID 105375397) is 2-[5-[(5-fluoro-2-methylphenyl)methylsulfanyl]tetrazol-1-yl]-N-methylethanamine.
What is the SMILES notation for 2-[5-[(5-fluoro-2-methylphenyl)methylsulfanyl]tetrazol-1-yl]-N-methylethanamine?
The canonical SMILES for 2-[5-[(5-fluoro-2-methylphenyl)methylsulfanyl]tetrazol-1-yl]-N-methylethanamine is CNCCn1nnnc1SCc1cc(F)ccc1C.
What is the InChIKey of 2-[5-[(5-fluoro-2-methylphenyl)methylsulfanyl]tetrazol-1-yl]-N-methylethanamine?
The InChIKey is POXJNSVUVFNVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN5S/c1-9-3-4-11(13)7-10(9)8-19-12-15-16-17-18(12)6-5-14-2/h3-4,7,14H,5-6,8H2,1-2H3.
What are the key properties of 2-[5-[(5-fluoro-2-methylphenyl)methylsulfanyl]tetrazol-1-yl]-N-methylethanamine?
2-[5-[(5-fluoro-2-methylphenyl)methylsulfanyl]tetrazol-1-yl]-N-methylethanamine has a molecular weight of 281.36 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(5-fluoro-2-methylphenyl)methylsulfanyl]tetrazol-1-yl]-N-methylethanamine is sourced from PubChem (CID 105375397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).