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

C21H19ClF3N5OS — CID 4752274

IUPAC2-[3-[(3-chloroanilino)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESC=CCn1c(CNc2cccc(Cl)c2)nn(CC(=O)Nc2ccccc2C(F)(F)F)c1=S
InChIInChI=1S/C21H19ClF3N5OS/c1-2-10-29-18(12-26-15-7-5-6-14(22)11-15)28-30(20(29)32)13-19(31)27-17-9-4-3-8-16(17)21(23,24)25/h2-9,11,26H,1,10,12-13H2,(H,27,31)
InChIKeyLOWQYDRVRMWFGD-UHFFFAOYSA-N
MW481.93 g/mol
LogP5.52
Rot. Bonds8

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

2-[3-[(3-chloroanilino)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 4752274) has the molecular formula C21H19ClF3N5OS and a molecular weight of 481.93 g/mol. Its IUPAC name is 2-[3-[(3-chloroanilino)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[3-[(3-chloroanilino)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID4752274
Molecular FormulaC21H19ClF3N5OS
Molecular Weight481.93 g/mol
Exact Mass481.10
IUPAC Name2-[3-[(3-chloroanilino)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESC=CCn1c(CNc2cccc(Cl)c2)nn(CC(=O)Nc2ccccc2C(F)(F)F)c1=S
InChIInChI=1S/C21H19ClF3N5OS/c1-2-10-29-18(12-26-15-7-5-6-14(22)11-15)28-30(20(29)32)13-19(31)27-17-9-4-3-8-16(17)21(23,24)25/h2-9,11,26H,1,10,12-13H2,(H,27,31)
InChIKeyLOWQYDRVRMWFGD-UHFFFAOYSA-N
XLogP5.52
TPSA63.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.93
LogP ≤ 55.52
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-(3-chloro-2-methylphenyl)acetamide
CID 4752272
2-[3-(3-chlorophenyl)-6-oxopyridazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3685474
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-chlorophenyl)-2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetamide
CID 2746340
N-[2-[2-(3-chloroanilino)-2-oxoethyl]-3-oxo-6-phenylpyridazin-4-yl]propanamide
CID 50812888
1-(4-bromophenyl)-2-[3-[(3-chloroanilino)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone
CID 4752256
2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 5236251
N-(2-tert-butylphenyl)-2-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3704884
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19517987
N-(3-chlorophenyl)-N'-[4-chloro-2-(trifluoromethyl)phenyl]propanediamide
CID 108954992
4-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]phthalazine-1-carboxylate
CID 2379329

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-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[3-[(3-chloroanilino)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 4752274) is 2-[3-[(3-chloroanilino)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]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-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[3-[(3-chloroanilino)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is C=CCn1c(CNc2cccc(Cl)c2)nn(CC(=O)Nc2ccccc2C(F)(F)F)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-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is LOWQYDRVRMWFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N5OS/c1-2-10-29-18(12-26-15-7-5-6-14(22)11-15)28-30(20(29)32)13-19(31)27-17-9-4-3-8-16(17)21(23,24)25/h2-9,11,26H,1,10,12-13H2,(H,27,31).
What are the key properties of 2-[3-[(3-chloroanilino)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[3-[(3-chloroanilino)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 481.93 g/mol, XLogP of 5.52, 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-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 4752274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).