N-(3,4-dichlorophenyl)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetamide

C11H10Cl2N4OS — CID 971320

IUPACN-(3,4-dichlorophenyl)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetamide
SMILESCn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)n[nH]c1=S
InChIInChI=1S/C11H10Cl2N4OS/c1-17-9(15-16-11(17)19)5-10(18)14-6-2-3-7(12)8(13)4-6/h2-4H,5H2,1H3,(H,14,18)(H,16,19)
InChIKeyGFYWRFWBPGTZQI-UHFFFAOYSA-N
MW317.20 g/mol
LogP2.97
Rot. Bonds3

About N-(3,4-dichlorophenyl)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetamide

N-(3,4-dichlorophenyl)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetamide (PubChem CID 971320) has the molecular formula C11H10Cl2N4OS and a molecular weight of 317.20 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetamide
PubChem CID971320
Molecular FormulaC11H10Cl2N4OS
Molecular Weight317.20 g/mol
Exact Mass316.00
IUPAC NameN-(3,4-dichlorophenyl)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetamide
SMILESCn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)n[nH]c1=S
InChIInChI=1S/C11H10Cl2N4OS/c1-17-9(15-16-11(17)19)5-10(18)14-6-2-3-7(12)8(13)4-6/h2-4H,5H2,1H3,(H,14,18)(H,16,19)
InChIKeyGFYWRFWBPGTZQI-UHFFFAOYSA-N
XLogP2.97
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 52.97
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-(3,4-dichlorophenyl)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetamide?
The IUPAC name of N-(3,4-dichlorophenyl)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetamide (CID 971320) is N-(3,4-dichlorophenyl)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetamide is Cn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)n[nH]c1=S.
What is the InChIKey of N-(3,4-dichlorophenyl)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetamide?
The InChIKey is GFYWRFWBPGTZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N4OS/c1-17-9(15-16-11(17)19)5-10(18)14-6-2-3-7(12)8(13)4-6/h2-4H,5H2,1H3,(H,14,18)(H,16,19).
What are the key properties of N-(3,4-dichlorophenyl)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetamide?
N-(3,4-dichlorophenyl)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetamide has a molecular weight of 317.20 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetamide is sourced from PubChem (CID 971320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).