2-[3-(benzotriazol-1-ylmethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-1-(4-chlorophenyl)ethanone

C23H17ClN6OS — CID 4752705

IUPAC2-[3-(benzotriazol-1-ylmethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-1-(4-chlorophenyl)ethanone
SMILESO=C(Cn1nc(Cn2nnc3ccccc32)n(-c2ccccc2)c1=S)c1ccc(Cl)cc1
InChIInChI=1S/C23H17ClN6OS/c24-17-12-10-16(11-13-17)21(31)14-29-23(32)30(18-6-2-1-3-7-18)22(26-29)15-28-20-9-5-4-8-19(20)25-27-28/h1-13H,14-15H2
InChIKeyZCEWMVCLCYBPJD-UHFFFAOYSA-N
MW460.95 g/mol
LogP4.73
Rot. Bonds6

About 2-[3-(benzotriazol-1-ylmethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-1-(4-chlorophenyl)ethanone

2-[3-(benzotriazol-1-ylmethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-1-(4-chlorophenyl)ethanone (PubChem CID 4752705) has the molecular formula C23H17ClN6OS and a molecular weight of 460.95 g/mol. Its IUPAC name is 2-[3-(benzotriazol-1-ylmethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-1-(4-chlorophenyl)ethanone.

Molecular Properties

Compound Name2-[3-(benzotriazol-1-ylmethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-1-(4-chlorophenyl)ethanone
PubChem CID4752705
Molecular FormulaC23H17ClN6OS
Molecular Weight460.95 g/mol
Exact Mass460.09
IUPAC Name2-[3-(benzotriazol-1-ylmethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-1-(4-chlorophenyl)ethanone
SMILESO=C(Cn1nc(Cn2nnc3ccccc32)n(-c2ccccc2)c1=S)c1ccc(Cl)cc1
InChIInChI=1S/C23H17ClN6OS/c24-17-12-10-16(11-13-17)21(31)14-29-23(32)30(18-6-2-1-3-7-18)22(26-29)15-28-20-9-5-4-8-19(20)25-27-28/h1-13H,14-15H2
InChIKeyZCEWMVCLCYBPJD-UHFFFAOYSA-N
XLogP4.73
TPSA70.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.95
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-2-[3-[(4-fluoroanilino)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone
CID 4751362
3-[2-(4-chlorophenyl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 2714491
2-(benzotriazol-1-yl)-1-(4-phosphanylphenyl)ethanone
CID 174283691
1-(4-bromophenyl)-2-[3-[(3-chloroanilino)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone
CID 4752256
1-[(4-chlorophenyl)methyl]benzotriazole
CID 894883
3-(benzotriazol-1-ylmethyl)-4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 57343408
2-[2-(4-chlorophenyl)-2-oxoethyl]-5-cyclopropyl-4-phenyl-1,2,4-triazol-3-one
CID 90542428
2-[3-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(3-chloro-2-methylphenyl)acetamide
CID 4752433
3-(benzotriazol-1-yl)-1-phenylpropan-1-one
CID 3759222
[(1S)-2-(4-chlorophenyl)-2-oxo-1-phenylethyl] 4-(benzotriazol-1-ylmethyl)benzoate
CID 126190169
2-(benzotriazol-1-yl)-N-[(4-chlorophenyl)methylideneamino]acetamide
CID 689343
4-(benzotriazol-1-ylmethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylbenzamide
CID 43057973

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzotriazol-1-ylmethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-1-(4-chlorophenyl)ethanone?
The IUPAC name of 2-[3-(benzotriazol-1-ylmethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-1-(4-chlorophenyl)ethanone (CID 4752705) is 2-[3-(benzotriazol-1-ylmethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-1-(4-chlorophenyl)ethanone.
What is the SMILES notation for 2-[3-(benzotriazol-1-ylmethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-1-(4-chlorophenyl)ethanone?
The canonical SMILES for 2-[3-(benzotriazol-1-ylmethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-1-(4-chlorophenyl)ethanone is O=C(Cn1nc(Cn2nnc3ccccc32)n(-c2ccccc2)c1=S)c1ccc(Cl)cc1.
What is the InChIKey of 2-[3-(benzotriazol-1-ylmethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-1-(4-chlorophenyl)ethanone?
The InChIKey is ZCEWMVCLCYBPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN6OS/c24-17-12-10-16(11-13-17)21(31)14-29-23(32)30(18-6-2-1-3-7-18)22(26-29)15-28-20-9-5-4-8-19(20)25-27-28/h1-13H,14-15H2.
What are the key properties of 2-[3-(benzotriazol-1-ylmethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-1-(4-chlorophenyl)ethanone?
2-[3-(benzotriazol-1-ylmethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-1-(4-chlorophenyl)ethanone has a molecular weight of 460.95 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzotriazol-1-ylmethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-1-(4-chlorophenyl)ethanone is sourced from PubChem (CID 4752705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).