4-[(1-benzyltetrazol-5-yl)-(4-fluorophenyl)methyl]thiomorpholine

C19H20FN5S — CID 645972

IUPAC4-[(1-benzyltetrazol-5-yl)-(4-fluorophenyl)methyl]thiomorpholine
SMILESFc1ccc(C(c2nnnn2Cc2ccccc2)N2CCSCC2)cc1
InChIInChI=1S/C19H20FN5S/c20-17-8-6-16(7-9-17)18(24-10-12-26-13-11-24)19-21-22-23-25(19)14-15-4-2-1-3-5-15/h1-9,18H,10-14H2
InChIKeyKVVOJXFKKJUPJS-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.00
Rot. Bonds5

About 4-[(1-benzyltetrazol-5-yl)-(4-fluorophenyl)methyl]thiomorpholine

4-[(1-benzyltetrazol-5-yl)-(4-fluorophenyl)methyl]thiomorpholine (PubChem CID 645972) has the molecular formula C19H20FN5S and a molecular weight of 369.47 g/mol. Its IUPAC name is 4-[(1-benzyltetrazol-5-yl)-(4-fluorophenyl)methyl]thiomorpholine.

Molecular Properties

Compound Name4-[(1-benzyltetrazol-5-yl)-(4-fluorophenyl)methyl]thiomorpholine
PubChem CID645972
Molecular FormulaC19H20FN5S
Molecular Weight369.47 g/mol
Exact Mass369.14
IUPAC Name4-[(1-benzyltetrazol-5-yl)-(4-fluorophenyl)methyl]thiomorpholine
SMILESFc1ccc(C(c2nnnn2Cc2ccccc2)N2CCSCC2)cc1
InChIInChI=1S/C19H20FN5S/c20-17-8-6-16(7-9-17)18(24-10-12-26-13-11-24)19-21-22-23-25(19)14-15-4-2-1-3-5-15/h1-9,18H,10-14H2
InChIKeyKVVOJXFKKJUPJS-UHFFFAOYSA-N
XLogP3.00
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(1-Benzyl-1H-tetrazol-5-yl)-p-tolyl-methyl]-4-(4-fluoro-phenyl)-1,2,3,6-tetrahydro-pyridine
CID 3193465
1-Benzhydryl-4-[1-(1,1-dimethyl-propyl)-1H-tetrazol-5-ylmethyl]-piperazine
CID 3209083
[(1-Cyclohexyl-1H-tetrazol-5-yl)-(4-fluoro-phenyl)-methyl]-diethyl-amine
CID 6603118
1-((1-benzyl-1H-tetrazol-5-yl)(4-fluorophenyl)methyl)-4-cyclobutyl-1,4-diazepane
CID 44158813
1-((1-benzyl-1H-tetrazol-5-yl)(4-fluorophenyl)methyl)-4-methyl-1,4-diazepane
CID 49865047
1-((1-benzyl-1H-tetrazol-5-yl)(4-fluorophenyl)methyl)-4-ethyl-1,4-diazepane
CID 49865048
1-((1-benzyl-1H-tetrazol-5-yl)(4-fluorophenyl)methyl)-4-cyclopentyl-1,4-diazepane
CID 49865109
1-[(1-Benzyl-1H-tetrazol-5-yl)-(3-trifluoromethyl-phenyl)-methyl]-4-methyl-piperazine
CID 646451
1-Ethyl-4-[(4-fluoro-phenyl)-(1-thiophen-2-ylmethyl-1H-tetrazol-5-yl)-methyl]-piperazine
CID 647074
2-[1-(1-Cyclohexyl-1H-tetrazol-5-yl)-2-methyl-propyl]-1,2,3,4-tetrahydro-isoquinoline
CID 647670
1-Cyclohexyl-4-[(4-fluoro-phenyl)-(1-thiophen-2-ylmethyl-1H-tetrazol-5-yl)-methyl]-piperazine
CID 650502
4-Benzyl-1-[(1-cyclopentyl-1H-tetrazol-5-yl)-thiophen-2-yl-methyl]-piperidine
CID 651241

Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzyltetrazol-5-yl)-(4-fluorophenyl)methyl]thiomorpholine?
The IUPAC name of 4-[(1-benzyltetrazol-5-yl)-(4-fluorophenyl)methyl]thiomorpholine (CID 645972) is 4-[(1-benzyltetrazol-5-yl)-(4-fluorophenyl)methyl]thiomorpholine.
What is the SMILES notation for 4-[(1-benzyltetrazol-5-yl)-(4-fluorophenyl)methyl]thiomorpholine?
The canonical SMILES for 4-[(1-benzyltetrazol-5-yl)-(4-fluorophenyl)methyl]thiomorpholine is Fc1ccc(C(c2nnnn2Cc2ccccc2)N2CCSCC2)cc1.
What is the InChIKey of 4-[(1-benzyltetrazol-5-yl)-(4-fluorophenyl)methyl]thiomorpholine?
The InChIKey is KVVOJXFKKJUPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5S/c20-17-8-6-16(7-9-17)18(24-10-12-26-13-11-24)19-21-22-23-25(19)14-15-4-2-1-3-5-15/h1-9,18H,10-14H2.
What are the key properties of 4-[(1-benzyltetrazol-5-yl)-(4-fluorophenyl)methyl]thiomorpholine?
4-[(1-benzyltetrazol-5-yl)-(4-fluorophenyl)methyl]thiomorpholine has a molecular weight of 369.47 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzyltetrazol-5-yl)-(4-fluorophenyl)methyl]thiomorpholine is sourced from PubChem (CID 645972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).