N-[(2-fluorophenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine

C12H16FN5S — CID 6485962

IUPACN-[(2-fluorophenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESCn1nnnc1SCCCNCc1ccccc1F
InChIInChI=1S/C12H16FN5S/c1-18-12(15-16-17-18)19-8-4-7-14-9-10-5-2-3-6-11(10)13/h2-3,5-6,14H,4,7-9H2,1H3
InChIKeyOJIOKRXVAUZFHO-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.62
Rot. Bonds7

About N-[(2-fluorophenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine

N-[(2-fluorophenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine (PubChem CID 6485962) has the molecular formula C12H16FN5S and a molecular weight of 281.36 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
PubChem CID6485962
Molecular FormulaC12H16FN5S
Molecular Weight281.36 g/mol
Exact Mass281.11
IUPAC NameN-[(2-fluorophenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESCn1nnnc1SCCCNCc1ccccc1F
InChIInChI=1S/C12H16FN5S/c1-18-12(15-16-17-18)19-8-4-7-14-9-10-5-2-3-6-11(10)13/h2-3,5-6,14H,4,7-9H2,1H3
InChIKeyOJIOKRXVAUZFHO-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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Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The IUPAC name of N-[(2-fluorophenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine (CID 6485962) is N-[(2-fluorophenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine is Cn1nnnc1SCCCNCc1ccccc1F.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The InChIKey is OJIOKRXVAUZFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN5S/c1-18-12(15-16-17-18)19-8-4-7-14-9-10-5-2-3-6-11(10)13/h2-3,5-6,14H,4,7-9H2,1H3.
What are the key properties of N-[(2-fluorophenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
N-[(2-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-[(2-fluorophenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine is sourced from PubChem (CID 6485962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).