1-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one

C22H21Cl2N5OS — CID 3272421

IUPAC1-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
SMILESCN1C(=CC(=O)CSc2nnc(-c3cc(Cl)ccc3Cl)n2N)C(C)(C)c2ccccc21
InChIInChI=1S/C22H21Cl2N5OS/c1-22(2)16-6-4-5-7-18(16)28(3)19(22)11-14(30)12-31-21-27-26-20(29(21)25)15-10-13(23)8-9-17(15)24/h4-11H,12,25H2,1-3H3
InChIKeyWQOCRVIKFKOTPT-UHFFFAOYSA-N
MW474.42 g/mol
LogP4.94
Rot. Bonds5

About 1-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one

1-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (PubChem CID 3272421) has the molecular formula C22H21Cl2N5OS and a molecular weight of 474.42 g/mol. Its IUPAC name is 1-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one.

Molecular Properties

Compound Name1-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
PubChem CID3272421
Molecular FormulaC22H21Cl2N5OS
Molecular Weight474.42 g/mol
Exact Mass473.08
IUPAC Name1-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
SMILESCN1C(=CC(=O)CSc2nnc(-c3cc(Cl)ccc3Cl)n2N)C(C)(C)c2ccccc21
InChIInChI=1S/C22H21Cl2N5OS/c1-22(2)16-6-4-5-7-18(16)28(3)19(22)11-14(30)12-31-21-27-26-20(29(21)25)15-10-13(23)8-9-17(15)24/h4-11H,12,25H2,1-3H3
InChIKeyWQOCRVIKFKOTPT-UHFFFAOYSA-N
XLogP4.94
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.42
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3Z)-1-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 2379023
(3E)-1-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 98555600
(3Z)-1-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 16514173
1-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 4178297
2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 4024619
2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 3946332
4-[2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 3928298
(3E)-1-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 97428990
2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 7582582
2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 7582351
5-(2,4-dichlorophenyl)-5-methyl-3-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]imidazolidine-2,4-dione
CID 46817883
1-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 3432568

Frequently Asked Questions

What is the IUPAC name of 1-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The IUPAC name of 1-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (CID 3272421) is 1-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one.
What is the SMILES notation for 1-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The canonical SMILES for 1-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is CN1C(=CC(=O)CSc2nnc(-c3cc(Cl)ccc3Cl)n2N)C(C)(C)c2ccccc21.
What is the InChIKey of 1-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The InChIKey is WQOCRVIKFKOTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N5OS/c1-22(2)16-6-4-5-7-18(16)28(3)19(22)11-14(30)12-31-21-27-26-20(29(21)25)15-10-13(23)8-9-17(15)24/h4-11H,12,25H2,1-3H3.
What are the key properties of 1-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
1-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one has a molecular weight of 474.42 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is sourced from PubChem (CID 3272421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).