2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(3-propan-2-ylphenyl)acetamide

C19H19ClN4OS — CID 42236857

IUPAC2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(3-propan-2-ylphenyl)acetamide
SMILESCC(C)c1cccc(NC(=O)Cn2c(-c3ccc(Cl)cc3)n[nH]c2=S)c1
InChIInChI=1S/C19H19ClN4OS/c1-12(2)14-4-3-5-16(10-14)21-17(25)11-24-18(22-23-19(24)26)13-6-8-15(20)9-7-13/h3-10,12H,11H2,1-2H3,(H,21,25)(H,23,26)
InChIKeyAHPBZIMJHPZJLV-UHFFFAOYSA-N
MW386.91 g/mol
LogP5.02
Rot. Bonds5

About 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(3-propan-2-ylphenyl)acetamide

2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(3-propan-2-ylphenyl)acetamide (PubChem CID 42236857) has the molecular formula C19H19ClN4OS and a molecular weight of 386.91 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(3-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(3-propan-2-ylphenyl)acetamide
PubChem CID42236857
Molecular FormulaC19H19ClN4OS
Molecular Weight386.91 g/mol
Exact Mass386.10
IUPAC Name2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(3-propan-2-ylphenyl)acetamide
SMILESCC(C)c1cccc(NC(=O)Cn2c(-c3ccc(Cl)cc3)n[nH]c2=S)c1
InChIInChI=1S/C19H19ClN4OS/c1-12(2)14-4-3-5-16(10-14)21-17(25)11-24-18(22-23-19(24)26)13-6-8-15(20)9-7-13/h3-10,12H,11H2,1-2H3,(H,21,25)(H,23,26)
InChIKeyAHPBZIMJHPZJLV-UHFFFAOYSA-N
XLogP5.02
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.91
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-chloro-4-(2-methylpropoxy)phenyl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 46598291
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 24545535
N-[1-(4-chlorophenyl)-2-methylpropyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 46588498
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethoxyacetamide
CID 46540579
N-[3-[[2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]phenyl]benzamide
CID 55868164
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]acetamide
CID 46592766
N-[3-(3-cyanopropoxy)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 55959463
3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-propan-2-ylphenyl)propanamide
CID 35019129
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-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-propoxyphenyl)acetamide
CID 46525977
N-[4-[[2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]phenyl]-2-methylpropanamide
CID 42122752
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-phenylpyrimidin-5-yl)acetamide
CID 134056285

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(3-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(3-propan-2-ylphenyl)acetamide (CID 42236857) is 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(3-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(3-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(3-propan-2-ylphenyl)acetamide is CC(C)c1cccc(NC(=O)Cn2c(-c3ccc(Cl)cc3)n[nH]c2=S)c1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(3-propan-2-ylphenyl)acetamide?
The InChIKey is AHPBZIMJHPZJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4OS/c1-12(2)14-4-3-5-16(10-14)21-17(25)11-24-18(22-23-19(24)26)13-6-8-15(20)9-7-13/h3-10,12H,11H2,1-2H3,(H,21,25)(H,23,26).
What are the key properties of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(3-propan-2-ylphenyl)acetamide?
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(3-propan-2-ylphenyl)acetamide has a molecular weight of 386.91 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(3-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 42236857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).