[3-(benzylamino)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-(4-fluorophenyl)methanone

C16H13FN4OS — CID 899021

IUPAC[3-(benzylamino)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)n1c(NCc2ccccc2)n[nH]c1=S
InChIInChI=1S/C16H13FN4OS/c17-13-8-6-12(7-9-13)14(22)21-15(19-20-16(21)23)18-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,18,19)(H,20,23)
InChIKeyVSBHDLAMCSJSID-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.38
Rot. Bonds4

About [3-(benzylamino)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-(4-fluorophenyl)methanone

[3-(benzylamino)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-(4-fluorophenyl)methanone (PubChem CID 899021) has the molecular formula C16H13FN4OS and a molecular weight of 328.37 g/mol. Its IUPAC name is [3-(benzylamino)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[3-(benzylamino)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-(4-fluorophenyl)methanone
PubChem CID899021
Molecular FormulaC16H13FN4OS
Molecular Weight328.37 g/mol
Exact Mass328.08
IUPAC Name[3-(benzylamino)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)n1c(NCc2ccccc2)n[nH]c1=S
InChIInChI=1S/C16H13FN4OS/c17-13-8-6-12(7-9-13)14(22)21-15(19-20-16(21)23)18-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,18,19)(H,20,23)
InChIKeyVSBHDLAMCSJSID-UHFFFAOYSA-N
XLogP3.38
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(benzylamino)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-(4-chlorophenyl)methanone
CID 899020
N-(cyclohexylcarbamothioyl)-4-fluorobenzamide
CID 880333
N-[cyclohexyl(methyl)carbamothioyl]-4-fluorobenzamide
CID 1226756
N-[benzyl(methyl)carbamothioyl]benzamide
CID 3742197
N-[(2-phenylethylamino)-sulfanylidenemethyl]benzamide
CID 692092
N-(dibenzylcarbamothioyl)-2-fluorobenzamide
CID 1310764
N-[(4-fluorobenzyl)carbamothioyl]benzamide
CID 805345
N-(diethylcarbamothioyl)-4-fluorobenzamide
CID 833362
2-fluoro-N-(pyrrolidine-1-carbothioyl)benzamide
CID 2422652
2-fluoro-N-[(2-phenylethyl)carbamothioyl]benzamide
CID 806256
N-((4-benzyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl)benzamide
CID 4638621
N-(benzylcarbamothioyl)benzamide
CID 700976

Frequently Asked Questions

What is the IUPAC name of [3-(benzylamino)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [3-(benzylamino)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-(4-fluorophenyl)methanone (CID 899021) is [3-(benzylamino)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [3-(benzylamino)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [3-(benzylamino)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)n1c(NCc2ccccc2)n[nH]c1=S.
What is the InChIKey of [3-(benzylamino)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-(4-fluorophenyl)methanone?
The InChIKey is VSBHDLAMCSJSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4OS/c17-13-8-6-12(7-9-13)14(22)21-15(19-20-16(21)23)18-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,18,19)(H,20,23).
What are the key properties of [3-(benzylamino)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-(4-fluorophenyl)methanone?
[3-(benzylamino)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-(4-fluorophenyl)methanone has a molecular weight of 328.37 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzylamino)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 899021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).