2-[3-[(3-chloroanilino)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(3-chloro-2-methylphenyl)acetamide

C21H21Cl2N5OS — CID 4752272

IUPAC2-[3-[(3-chloroanilino)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(3-chloro-2-methylphenyl)acetamide
SMILESC=CCn1c(CNc2cccc(Cl)c2)nn(CC(=O)Nc2cccc(Cl)c2C)c1=S
InChIInChI=1S/C21H21Cl2N5OS/c1-3-10-27-19(12-24-16-7-4-6-15(22)11-16)26-28(21(27)30)13-20(29)25-18-9-5-8-17(23)14(18)2/h3-9,11,24H,1,10,12-13H2,2H3,(H,25,29)
InChIKeyMIHJZWDSRMDFAE-UHFFFAOYSA-N
MW462.41 g/mol
LogP5.47
Rot. Bonds8

About 2-[3-[(3-chloroanilino)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(3-chloro-2-methylphenyl)acetamide

2-[3-[(3-chloroanilino)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(3-chloro-2-methylphenyl)acetamide (PubChem CID 4752272) has the molecular formula C21H21Cl2N5OS and a molecular weight of 462.41 g/mol. Its IUPAC name is 2-[3-[(3-chloroanilino)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(3-chloro-2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-[(3-chloroanilino)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(3-chloro-2-methylphenyl)acetamide
PubChem CID4752272
Molecular FormulaC21H21Cl2N5OS
Molecular Weight462.41 g/mol
Exact Mass461.08
IUPAC Name2-[3-[(3-chloroanilino)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(3-chloro-2-methylphenyl)acetamide
SMILESC=CCn1c(CNc2cccc(Cl)c2)nn(CC(=O)Nc2cccc(Cl)c2C)c1=S
InChIInChI=1S/C21H21Cl2N5OS/c1-3-10-27-19(12-24-16-7-4-6-15(22)11-16)26-28(21(27)30)13-20(29)25-18-9-5-8-17(23)14(18)2/h3-9,11,24H,1,10,12-13H2,2H3,(H,25,29)
InChIKeyMIHJZWDSRMDFAE-UHFFFAOYSA-N
XLogP5.47
TPSA63.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.41
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(3-chloroanilino)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4752274
2-[3-[(3-chloro-2-methylanilino)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-1-phenylethanone
CID 4751038
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
N'-(3-chloro-2-methylphenyl)-N-(3-chlorophenyl)propanediamide
CID 108954940
N-(3-chloro-2-methylphenyl)-2-(4-chloro-5-methylpyrazol-1-yl)acetamide
CID 19520530
N-(3-chloro-2-methylphenyl)-2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126363490
2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 1164253
N-[2-[2-(3-chloroanilino)-2-oxoethyl]-3-oxo-6-phenylpyridazin-4-yl]propanamide
CID 50812888
2-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 3481968
N-(2,6-dimethylphenyl)-2-[3-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide
CID 4752415
N-(3-chloro-2-methylphenyl)-2-[5-(3-chlorophenyl)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
CID 53156653
N-(3-chloro-2-methylphenyl)-2-(2,6-dimethyl-4-oxo-1-pyridinyl)acetamide
CID 108794883

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-chloroanilino)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(3-chloro-2-methylphenyl)acetamide?
The IUPAC name of 2-[3-[(3-chloroanilino)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(3-chloro-2-methylphenyl)acetamide (CID 4752272) is 2-[3-[(3-chloroanilino)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(3-chloro-2-methylphenyl)acetamide.
What is the SMILES notation for 2-[3-[(3-chloroanilino)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(3-chloro-2-methylphenyl)acetamide?
The canonical SMILES for 2-[3-[(3-chloroanilino)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(3-chloro-2-methylphenyl)acetamide is C=CCn1c(CNc2cccc(Cl)c2)nn(CC(=O)Nc2cccc(Cl)c2C)c1=S.
What is the InChIKey of 2-[3-[(3-chloroanilino)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(3-chloro-2-methylphenyl)acetamide?
The InChIKey is MIHJZWDSRMDFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N5OS/c1-3-10-27-19(12-24-16-7-4-6-15(22)11-16)26-28(21(27)30)13-20(29)25-18-9-5-8-17(23)14(18)2/h3-9,11,24H,1,10,12-13H2,2H3,(H,25,29).
What are the key properties of 2-[3-[(3-chloroanilino)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(3-chloro-2-methylphenyl)acetamide?
2-[3-[(3-chloroanilino)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(3-chloro-2-methylphenyl)acetamide has a molecular weight of 462.41 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-chloroanilino)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(3-chloro-2-methylphenyl)acetamide is sourced from PubChem (CID 4752272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).