N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2,4-dichlorobenzamide

C17H14Cl2N4OS — CID 4106583

IUPACN-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2,4-dichlorobenzamide
SMILESO=C(NCc1n[nH]c(=S)n1Cc1ccccc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H14Cl2N4OS/c18-12-6-7-13(14(19)8-12)16(24)20-9-15-21-22-17(25)23(15)10-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,20,24)(H,22,25)
InChIKeyZZUTUWOMGRMNDM-UHFFFAOYSA-N
MW393.30 g/mol
LogP4.23
Rot. Bonds5

About N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2,4-dichlorobenzamide

N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2,4-dichlorobenzamide (PubChem CID 4106583) has the molecular formula C17H14Cl2N4OS and a molecular weight of 393.30 g/mol. Its IUPAC name is N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2,4-dichlorobenzamide
PubChem CID4106583
Molecular FormulaC17H14Cl2N4OS
Molecular Weight393.30 g/mol
Exact Mass392.03
IUPAC NameN-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2,4-dichlorobenzamide
SMILESO=C(NCc1n[nH]c(=S)n1Cc1ccccc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H14Cl2N4OS/c18-12-6-7-13(14(19)8-12)16(24)20-9-15-21-22-17(25)23(15)10-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,20,24)(H,22,25)
InChIKeyZZUTUWOMGRMNDM-UHFFFAOYSA-N
XLogP4.23
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.30
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2,4-dichlorobenzamide?
The IUPAC name of N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2,4-dichlorobenzamide (CID 4106583) is N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2,4-dichlorobenzamide.
What is the SMILES notation for N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2,4-dichlorobenzamide?
The canonical SMILES for N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2,4-dichlorobenzamide is O=C(NCc1n[nH]c(=S)n1Cc1ccccc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2,4-dichlorobenzamide?
The InChIKey is ZZUTUWOMGRMNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N4OS/c18-12-6-7-13(14(19)8-12)16(24)20-9-15-21-22-17(25)23(15)10-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,20,24)(H,22,25).
What are the key properties of N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2,4-dichlorobenzamide?
N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2,4-dichlorobenzamide has a molecular weight of 393.30 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2,4-dichlorobenzamide is sourced from PubChem (CID 4106583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).