3-amino-2-[2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile

C22H21N5OS — CID 5008612

IUPAC3-amino-2-[2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile
SMILESCC(N)=C(C#N)C(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(C)c(C)c1
InChIInChI=1S/C22H21N5OS/c1-14-9-10-18(11-15(14)2)27-21(17-7-5-4-6-8-17)25-26-22(27)29-13-20(28)19(12-23)16(3)24/h4-11H,13,24H2,1-3H3
InChIKeyDUMZURVEDPGPMQ-UHFFFAOYSA-N
MW403.51 g/mol
LogP3.97
Rot. Bonds6

About 3-amino-2-[2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile

3-amino-2-[2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile (PubChem CID 5008612) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is 3-amino-2-[2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile.

Molecular Properties

Compound Name3-amino-2-[2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile
PubChem CID5008612
Molecular FormulaC22H21N5OS
Molecular Weight403.51 g/mol
Exact Mass403.15
IUPAC Name3-amino-2-[2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile
SMILESCC(N)=C(C#N)C(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(C)c(C)c1
InChIInChI=1S/C22H21N5OS/c1-14-9-10-18(11-15(14)2)27-21(17-7-5-4-6-8-17)25-26-22(27)29-13-20(28)19(12-23)16(3)24/h4-11H,13,24H2,1-3H3
InChIKeyDUMZURVEDPGPMQ-UHFFFAOYSA-N
XLogP3.97
TPSA97.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-amino-2-[2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile with MolForge

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Launch Full Analysis

Related Compounds

N'-acetyl-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
CID 8870588
2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide
CID 16531831
N-(3,5-dimethylphenyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126101570
ethyl 4-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 2517582
N-(5-chloro-2-methylphenyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2193505
N-(2-bromo-4-methylphenyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126105214
2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 41167325
2-[[4-(3-chloro-4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 2979221
5-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-1,2-oxazole
CID 55441820
4-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-oxazole
CID 2561366
(2R)-N-(2-cyanophenyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2565547
2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide
CID 4060216

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile?
The IUPAC name of 3-amino-2-[2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile (CID 5008612) is 3-amino-2-[2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile.
What is the SMILES notation for 3-amino-2-[2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile?
The canonical SMILES for 3-amino-2-[2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile is CC(N)=C(C#N)C(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(C)c(C)c1.
What is the InChIKey of 3-amino-2-[2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile?
The InChIKey is DUMZURVEDPGPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS/c1-14-9-10-18(11-15(14)2)27-21(17-7-5-4-6-8-17)25-26-22(27)29-13-20(28)19(12-23)16(3)24/h4-11H,13,24H2,1-3H3.
What are the key properties of 3-amino-2-[2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile?
3-amino-2-[2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile has a molecular weight of 403.51 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile is sourced from PubChem (CID 5008612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).