N-[4-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]phenyl]sulfanylethanamine

C16H16FN5S — CID 156509995

IUPACN-[4-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]phenyl]sulfanylethanamine
SMILESCCNSc1ccc(-c2nnn(Cc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C16H16FN5S/c1-2-18-23-15-9-5-13(6-10-15)16-19-21-22(20-16)11-12-3-7-14(17)8-4-12/h3-10,18H,2,11H2,1H3
InChIKeyBOTYPFVOIKNLFH-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.14
Rot. Bonds6

About N-[4-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]phenyl]sulfanylethanamine

N-[4-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]phenyl]sulfanylethanamine (PubChem CID 156509995) has the molecular formula C16H16FN5S and a molecular weight of 329.40 g/mol. Its IUPAC name is N-[4-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]phenyl]sulfanylethanamine.

Molecular Properties

Compound NameN-[4-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]phenyl]sulfanylethanamine
PubChem CID156509995
Molecular FormulaC16H16FN5S
Molecular Weight329.40 g/mol
Exact Mass329.11
IUPAC NameN-[4-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]phenyl]sulfanylethanamine
SMILESCCNSc1ccc(-c2nnn(Cc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C16H16FN5S/c1-2-18-23-15-9-5-13(6-10-15)16-19-21-22(20-16)11-12-3-7-14(17)8-4-12/h3-10,18H,2,11H2,1H3
InChIKeyBOTYPFVOIKNLFH-UHFFFAOYSA-N
XLogP3.14
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]phenyl]sulfanylethanamine?
The IUPAC name of N-[4-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]phenyl]sulfanylethanamine (CID 156509995) is N-[4-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]phenyl]sulfanylethanamine.
What is the SMILES notation for N-[4-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]phenyl]sulfanylethanamine?
The canonical SMILES for N-[4-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]phenyl]sulfanylethanamine is CCNSc1ccc(-c2nnn(Cc3ccc(F)cc3)n2)cc1.
What is the InChIKey of N-[4-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]phenyl]sulfanylethanamine?
The InChIKey is BOTYPFVOIKNLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5S/c1-2-18-23-15-9-5-13(6-10-15)16-19-21-22(20-16)11-12-3-7-14(17)8-4-12/h3-10,18H,2,11H2,1H3.
What are the key properties of N-[4-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]phenyl]sulfanylethanamine?
N-[4-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]phenyl]sulfanylethanamine has a molecular weight of 329.40 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]phenyl]sulfanylethanamine is sourced from PubChem (CID 156509995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).