N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

C23H28ClN5OS — CID 46522464

IUPACN-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
SMILESCCN(CC)C(CNC(=O)Cn1c(-c2ccc(C)cc2)n[nH]c1=S)c1ccccc1Cl
InChIInChI=1S/C23H28ClN5OS/c1-4-28(5-2)20(18-8-6-7-9-19(18)24)14-25-21(30)15-29-22(26-27-23(29)31)17-12-10-16(3)11-13-17/h6-13,20H,4-5,14-15H2,1-3H3,(H,25,30)(H,27,31)
InChIKeyDNOPFKYDAFHIJB-UHFFFAOYSA-N
MW458.03 g/mol
LogP4.77
Rot. Bonds9

About N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (PubChem CID 46522464) has the molecular formula C23H28ClN5OS and a molecular weight of 458.03 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
PubChem CID46522464
Molecular FormulaC23H28ClN5OS
Molecular Weight458.03 g/mol
Exact Mass457.17
IUPAC NameN-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
SMILESCCN(CC)C(CNC(=O)Cn1c(-c2ccc(C)cc2)n[nH]c1=S)c1ccccc1Cl
InChIInChI=1S/C23H28ClN5OS/c1-4-28(5-2)20(18-8-6-7-9-19(18)24)14-25-21(30)15-29-22(26-27-23(29)31)17-12-10-16(3)11-13-17/h6-13,20H,4-5,14-15H2,1-3H3,(H,25,30)(H,27,31)
InChIKeyDNOPFKYDAFHIJB-UHFFFAOYSA-N
XLogP4.77
TPSA65.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.03
LogP ≤ 54.77
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

N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 46522599
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]acetamide
CID 24646441
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-phenylpropyl)acetamide
CID 43017117
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 46522490
N-[2-(2-chlorophenyl)-2-hydroxypropyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 75458105
N-[(2R)-1-(2-chlorophenyl)propan-2-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 51949765
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(1-naphthalen-1-ylethyl)acetamide
CID 46654295
N-[(1S)-1-(2-chlorophenyl)ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 25487524
N-[(2R)-2-(2-chlorophenyl)-2-(diethylamino)ethyl]butanamide
CID 34948840
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 24640166
2-(6-chloro-2-methyl-3-pyridinyl)-N-[(2R)-2-(2-chlorophenyl)-2-(diethylamino)ethyl]acetamide
CID 97099413
N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-1H-indazole-3-carboxamide
CID 18288172

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The IUPAC name of N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (CID 46522464) is N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.
What is the SMILES notation for N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The canonical SMILES for N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is CCN(CC)C(CNC(=O)Cn1c(-c2ccc(C)cc2)n[nH]c1=S)c1ccccc1Cl.
What is the InChIKey of N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The InChIKey is DNOPFKYDAFHIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5OS/c1-4-28(5-2)20(18-8-6-7-9-19(18)24)14-25-21(30)15-29-22(26-27-23(29)31)17-12-10-16(3)11-13-17/h6-13,20H,4-5,14-15H2,1-3H3,(H,25,30)(H,27,31).
What are the key properties of N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide has a molecular weight of 458.03 g/mol, XLogP of 4.77, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 46522464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).