N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine

C19H21ClFN5OS — CID 15943341

IUPACN-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESCn1nnnc1SCCCNCc1cc(Cl)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C19H21ClFN5OS/c1-26-19(23-24-25-26)28-10-2-9-22-12-15-11-16(20)5-8-18(15)27-13-14-3-6-17(21)7-4-14/h3-8,11,22H,2,9-10,12-13H2,1H3
InChIKeyPCFAAKWHZFXLIF-UHFFFAOYSA-N
MW421.93 g/mol
LogP3.85
Rot. Bonds10

About N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine

N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine (PubChem CID 15943341) has the molecular formula C19H21ClFN5OS and a molecular weight of 421.93 g/mol. Its IUPAC name is N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
PubChem CID15943341
Molecular FormulaC19H21ClFN5OS
Molecular Weight421.93 g/mol
Exact Mass421.11
IUPAC NameN-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESCn1nnnc1SCCCNCc1cc(Cl)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C19H21ClFN5OS/c1-26-19(23-24-25-26)28-10-2-9-22-12-15-11-16(20)5-8-18(15)27-13-14-3-6-17(21)7-4-14/h3-8,11,22H,2,9-10,12-13H2,1H3
InChIKeyPCFAAKWHZFXLIF-UHFFFAOYSA-N
XLogP3.85
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The IUPAC name of N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine (CID 15943341) is N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine.
What is the SMILES notation for N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The canonical SMILES for N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine is Cn1nnnc1SCCCNCc1cc(Cl)ccc1OCc1ccc(F)cc1.
What is the InChIKey of N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The InChIKey is PCFAAKWHZFXLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN5OS/c1-26-19(23-24-25-26)28-10-2-9-22-12-15-11-16(20)5-8-18(15)27-13-14-3-6-17(21)7-4-14/h3-8,11,22H,2,9-10,12-13H2,1H3.
What are the key properties of N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine has a molecular weight of 421.93 g/mol, XLogP of 3.85, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine is sourced from PubChem (CID 15943341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).