2-[(4-benzyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]-N-tert-butylacetamide

C22H28N6OS — CID 9281068

IUPAC2-[(4-benzyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]-N-tert-butylacetamide
SMILESCN(CC(=O)NC(C)(C)C)Cn1nc(-c2ccncc2)n(Cc2ccccc2)c1=S
InChIInChI=1S/C22H28N6OS/c1-22(2,3)24-19(29)15-26(4)16-28-21(30)27(14-17-8-6-5-7-9-17)20(25-28)18-10-12-23-13-11-18/h5-13H,14-16H2,1-4H3,(H,24,29)
InChIKeyLZWUIGTUMBLDCP-UHFFFAOYSA-N
MW424.57 g/mol
LogP3.33
Rot. Bonds7

About 2-[(4-benzyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]-N-tert-butylacetamide

2-[(4-benzyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]-N-tert-butylacetamide (PubChem CID 9281068) has the molecular formula C22H28N6OS and a molecular weight of 424.57 g/mol. Its IUPAC name is 2-[(4-benzyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[(4-benzyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]-N-tert-butylacetamide
PubChem CID9281068
Molecular FormulaC22H28N6OS
Molecular Weight424.57 g/mol
Exact Mass424.20
IUPAC Name2-[(4-benzyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]-N-tert-butylacetamide
SMILESCN(CC(=O)NC(C)(C)C)Cn1nc(-c2ccncc2)n(Cc2ccccc2)c1=S
InChIInChI=1S/C22H28N6OS/c1-22(2,3)24-19(29)15-26(4)16-28-21(30)27(14-17-8-6-5-7-9-17)20(25-28)18-10-12-23-13-11-18/h5-13H,14-16H2,1-4H3,(H,24,29)
InChIKeyLZWUIGTUMBLDCP-UHFFFAOYSA-N
XLogP3.33
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide
CID 9281152
2-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]-N-propan-2-ylacetamide
CID 9317572
N-tert-butyl-2-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide
CID 9281173
2-[[benzyl(propyl)amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 94688495
2-[[methyl(3-phenoxypropyl)amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 71896352
N-tert-butyl-2-[[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methylamino]acetamide
CID 9280989
2-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 27083428
2-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propan-2-ylacetamide
CID 9317827
2-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]-N-propan-2-ylacetamide
CID 9317582
2-[[3-(4-methoxyphenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propan-2-ylacetamide
CID 9317858
N-(2-chlorophenyl)-2-[[3-[4-(diethylamino)phenyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide
CID 17477720
N-tert-butyl-2-[[5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methylamino]acetamide
CID 9280916

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]-N-tert-butylacetamide?
The IUPAC name of 2-[(4-benzyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]-N-tert-butylacetamide (CID 9281068) is 2-[(4-benzyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]-N-tert-butylacetamide.
What is the SMILES notation for 2-[(4-benzyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]-N-tert-butylacetamide?
The canonical SMILES for 2-[(4-benzyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]-N-tert-butylacetamide is CN(CC(=O)NC(C)(C)C)Cn1nc(-c2ccncc2)n(Cc2ccccc2)c1=S.
What is the InChIKey of 2-[(4-benzyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]-N-tert-butylacetamide?
The InChIKey is LZWUIGTUMBLDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6OS/c1-22(2,3)24-19(29)15-26(4)16-28-21(30)27(14-17-8-6-5-7-9-17)20(25-28)18-10-12-23-13-11-18/h5-13H,14-16H2,1-4H3,(H,24,29).
What are the key properties of 2-[(4-benzyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]-N-tert-butylacetamide?
2-[(4-benzyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]-N-tert-butylacetamide has a molecular weight of 424.57 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]-N-tert-butylacetamide is sourced from PubChem (CID 9281068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).