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

C16H13ClN4OS — CID 899020

IUPAC[3-(benzylamino)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-(4-chlorophenyl)methanone
SMILESO=C(c1ccc(Cl)cc1)n1c(NCc2ccccc2)n[nH]c1=S
InChIInChI=1S/C16H13ClN4OS/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)
InChIKeyOHQOPWVMOVQLSE-UHFFFAOYSA-N
MW344.83 g/mol
LogP3.89
Rot. Bonds4

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

[3-(benzylamino)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-(4-chlorophenyl)methanone (PubChem CID 899020) has the molecular formula C16H13ClN4OS and a molecular weight of 344.83 g/mol. Its IUPAC name is [3-(benzylamino)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[3-(benzylamino)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-(4-chlorophenyl)methanone
PubChem CID899020
Molecular FormulaC16H13ClN4OS
Molecular Weight344.83 g/mol
Exact Mass344.05
IUPAC Name[3-(benzylamino)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-(4-chlorophenyl)methanone
SMILESO=C(c1ccc(Cl)cc1)n1c(NCc2ccccc2)n[nH]c1=S
InChIInChI=1S/C16H13ClN4OS/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)
InChIKeyOHQOPWVMOVQLSE-UHFFFAOYSA-N
XLogP3.89
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.83
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(benzylamino)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [3-(benzylamino)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-(4-chlorophenyl)methanone (CID 899020) is [3-(benzylamino)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [3-(benzylamino)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [3-(benzylamino)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-(4-chlorophenyl)methanone is O=C(c1ccc(Cl)cc1)n1c(NCc2ccccc2)n[nH]c1=S.
What is the InChIKey of [3-(benzylamino)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-(4-chlorophenyl)methanone?
The InChIKey is OHQOPWVMOVQLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4OS/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-chlorophenyl)methanone?
[3-(benzylamino)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-(4-chlorophenyl)methanone has a molecular weight of 344.83 g/mol, XLogP of 3.89, 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-chlorophenyl)methanone is sourced from PubChem (CID 899020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).