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

C17H18FN5S — CID 6485923

IUPACN-[(4-fluorophenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESFc1ccc(CNCCCSc2nnnn2-c2ccccc2)cc1
InChIInChI=1S/C17H18FN5S/c18-15-9-7-14(8-10-15)13-19-11-4-12-24-17-20-21-22-23(17)16-5-2-1-3-6-16/h1-3,5-10,19H,4,11-13H2
InChIKeyPLYAAMPGLDMDPA-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.07
Rot. Bonds8

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

N-[(4-fluorophenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine (PubChem CID 6485923) has the molecular formula C17H18FN5S and a molecular weight of 343.43 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
PubChem CID6485923
Molecular FormulaC17H18FN5S
Molecular Weight343.43 g/mol
Exact Mass343.13
IUPAC NameN-[(4-fluorophenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESFc1ccc(CNCCCSc2nnnn2-c2ccccc2)cc1
InChIInChI=1S/C17H18FN5S/c18-15-9-7-14(8-10-15)13-19-11-4-12-24-17-20-21-22-23(17)16-5-2-1-3-6-16/h1-3,5-10,19H,4,11-13H2
InChIKeyPLYAAMPGLDMDPA-UHFFFAOYSA-N
XLogP3.07
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.07
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-[(4-fluorophenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine (CID 6485923) is N-[(4-fluorophenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine is Fc1ccc(CNCCCSc2nnnn2-c2ccccc2)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine?
The InChIKey is PLYAAMPGLDMDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5S/c18-15-9-7-14(8-10-15)13-19-11-4-12-24-17-20-21-22-23(17)16-5-2-1-3-6-16/h1-3,5-10,19H,4,11-13H2.
What are the key properties of N-[(4-fluorophenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine?
N-[(4-fluorophenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine has a molecular weight of 343.43 g/mol, XLogP of 3.07, 8 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-phenyltetrazol-5-yl)sulfanylpropan-1-amine is sourced from PubChem (CID 6485923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).