3-[[4-(4-bromophenyl)-5-(2,3-dimethyl-1H-indol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile

C21H18BrN5S — CID 2218152

IUPAC3-[[4-(4-bromophenyl)-5-(2,3-dimethyl-1H-indol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
SMILESCc1[nH]c2ccc(-c3nnc(SCCC#N)n3-c3ccc(Br)cc3)cc2c1C
InChIInChI=1S/C21H18BrN5S/c1-13-14(2)24-19-9-4-15(12-18(13)19)20-25-26-21(28-11-3-10-23)27(20)17-7-5-16(22)6-8-17/h4-9,12,24H,3,11H2,1-2H3
InChIKeyRQVPTBHGBAPIGM-UHFFFAOYSA-N
MW452.38 g/mol
LogP5.80
Rot. Bonds5

About 3-[[4-(4-bromophenyl)-5-(2,3-dimethyl-1H-indol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile

3-[[4-(4-bromophenyl)-5-(2,3-dimethyl-1H-indol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile (PubChem CID 2218152) has the molecular formula C21H18BrN5S and a molecular weight of 452.38 g/mol. Its IUPAC name is 3-[[4-(4-bromophenyl)-5-(2,3-dimethyl-1H-indol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile.

Molecular Properties

Compound Name3-[[4-(4-bromophenyl)-5-(2,3-dimethyl-1H-indol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
PubChem CID2218152
Molecular FormulaC21H18BrN5S
Molecular Weight452.38 g/mol
Exact Mass451.05
IUPAC Name3-[[4-(4-bromophenyl)-5-(2,3-dimethyl-1H-indol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
SMILESCc1[nH]c2ccc(-c3nnc(SCCC#N)n3-c3ccc(Br)cc3)cc2c1C
InChIInChI=1S/C21H18BrN5S/c1-13-14(2)24-19-9-4-15(12-18(13)19)20-25-26-21(28-11-3-10-23)27(20)17-7-5-16(22)6-8-17/h4-9,12,24H,3,11H2,1-2H3
InChIKeyRQVPTBHGBAPIGM-UHFFFAOYSA-N
XLogP5.80
TPSA70.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.38
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(5-butylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-2,3-dimethyl-1H-indole
CID 5223987
5-(5-hexylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-2,3-dimethyl-1H-indole
CID 5223985
5-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile
CID 112778208
2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2468638
3-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 8011841
3-[[4-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 26482209
3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 29310532
4-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 40559918
2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 3474356
2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 3140221
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 4017321
2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4295477

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-bromophenyl)-5-(2,3-dimethyl-1H-indol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The IUPAC name of 3-[[4-(4-bromophenyl)-5-(2,3-dimethyl-1H-indol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile (CID 2218152) is 3-[[4-(4-bromophenyl)-5-(2,3-dimethyl-1H-indol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile.
What is the SMILES notation for 3-[[4-(4-bromophenyl)-5-(2,3-dimethyl-1H-indol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The canonical SMILES for 3-[[4-(4-bromophenyl)-5-(2,3-dimethyl-1H-indol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile is Cc1[nH]c2ccc(-c3nnc(SCCC#N)n3-c3ccc(Br)cc3)cc2c1C.
What is the InChIKey of 3-[[4-(4-bromophenyl)-5-(2,3-dimethyl-1H-indol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The InChIKey is RQVPTBHGBAPIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN5S/c1-13-14(2)24-19-9-4-15(12-18(13)19)20-25-26-21(28-11-3-10-23)27(20)17-7-5-16(22)6-8-17/h4-9,12,24H,3,11H2,1-2H3.
What are the key properties of 3-[[4-(4-bromophenyl)-5-(2,3-dimethyl-1H-indol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
3-[[4-(4-bromophenyl)-5-(2,3-dimethyl-1H-indol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile has a molecular weight of 452.38 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-bromophenyl)-5-(2,3-dimethyl-1H-indol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile is sourced from PubChem (CID 2218152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).