N-[(4-fluorophenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine

C12H16FN5S — CID 6485935

IUPACN-[(4-fluorophenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESCn1nnnc1SCCCNCc1ccc(F)cc1
InChIInChI=1S/C12H16FN5S/c1-18-12(15-16-17-18)19-8-2-7-14-9-10-3-5-11(13)6-4-10/h3-6,14H,2,7-9H2,1H3
InChIKeyVUUMDFPWPMWMJQ-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.62
Rot. Bonds7

About N-[(4-fluorophenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine

N-[(4-fluorophenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine (PubChem CID 6485935) has the molecular formula C12H16FN5S and a molecular weight of 281.36 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
PubChem CID6485935
Molecular FormulaC12H16FN5S
Molecular Weight281.36 g/mol
Exact Mass281.11
IUPAC NameN-[(4-fluorophenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESCn1nnnc1SCCCNCc1ccc(F)cc1
InChIInChI=1S/C12H16FN5S/c1-18-12(15-16-17-18)19-8-2-7-14-9-10-3-5-11(13)6-4-10/h3-6,14H,2,7-9H2,1H3
InChIKeyVUUMDFPWPMWMJQ-UHFFFAOYSA-N
XLogP1.62
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2-fluorophenyl)methyl]-1-methyltetrazol-5-amine
CID 4725597
N-(4-ethylbenzyl)-2-[(1-methyl-1H-tetrazol-5-yl)thio]ethanamine hydrochloride
CID 2966768
N-(4-chlorobenzyl)-2-((1-methyl-1H-tetrazol-5-yl)thio)ethanamine hydrochloride
CID 2976228
2-((1-methyl-1H-tetrazol-5-yl)thio)-N-(naphthalen-1-ylmethyl)ethanamine hydrochloride
CID 2997076
N-Benzyl-2-(1-butyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 3212943
N-(4-fluorobenzyl)-2-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]ethanamine
CID 4717875
N-(2-((1-methyl-1H-tetrazol-5-yl)thio)ethyl)-3-phenylprop-2-yn-1-amine hydrochloride
CID 2978940
N-Benzyl-2-(1-propyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 649791
N-(2-methylbenzyl)-2-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]ethanamine
CID 4719587
N-(4-chlorobenzyl)-3-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]propan-1-amine
CID 6485929
(E)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-phenylprop-2-en-1-amine
CID 1817779
(2-Fluoro-benzyl)-[2-(1-methyl-1H-tetrazol-5-ylsulfanyl)-ethyl]-amine
CID 2997144

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine (CID 6485935) is N-[(4-fluorophenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine is Cn1nnnc1SCCCNCc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The InChIKey is VUUMDFPWPMWMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN5S/c1-18-12(15-16-17-18)19-8-2-7-14-9-10-3-5-11(13)6-4-10/h3-6,14H,2,7-9H2,1H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
N-[(4-fluorophenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine has a molecular weight of 281.36 g/mol, XLogP of 1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine is sourced from PubChem (CID 6485935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).