2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide

C20H31N5O3S — CID 2646452

IUPAC2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)N(CC(C)C)CC(C)C)n2N)cc1OC
InChIInChI=1S/C20H31N5O3S/c1-13(2)10-24(11-14(3)4)18(26)12-29-20-23-22-19(25(20)21)15-7-8-16(27-5)17(9-15)28-6/h7-9,13-14H,10-12,21H2,1-6H3
InChIKeyLIOKJQVUNPXCGW-UHFFFAOYSA-N
MW421.57 g/mol
LogP2.91
Rot. Bonds10

About 2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide

2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide (PubChem CID 2646452) has the molecular formula C20H31N5O3S and a molecular weight of 421.57 g/mol. Its IUPAC name is 2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide
PubChem CID2646452
Molecular FormulaC20H31N5O3S
Molecular Weight421.57 g/mol
Exact Mass421.21
IUPAC Name2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)N(CC(C)C)CC(C)C)n2N)cc1OC
InChIInChI=1S/C20H31N5O3S/c1-13(2)10-24(11-14(3)4)18(26)12-29-20-23-22-19(25(20)21)15-7-8-16(27-5)17(9-15)28-6/h7-9,13-14H,10-12,21H2,1-6H3
InChIKeyLIOKJQVUNPXCGW-UHFFFAOYSA-N
XLogP2.91
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide with MolForge

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Related Compounds

2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide
CID 1398565
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide
CID 4791870
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide
CID 2558581
3-butylsulfanyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-4-amine
CID 18224827
1-[2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one
CID 4845758
2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 662490
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide
CID 4781116
3-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-4-amine
CID 30929132
2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methylphenoxy)phenyl]acetamide
CID 24571174
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-ethylacetamide
CID 7404332
2-[[4-amino-5-(3-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 662980
2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylbutanamide
CID 16575604

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide?
The IUPAC name of 2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide (CID 2646452) is 2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide is COc1ccc(-c2nnc(SCC(=O)N(CC(C)C)CC(C)C)n2N)cc1OC.
What is the InChIKey of 2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide?
The InChIKey is LIOKJQVUNPXCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O3S/c1-13(2)10-24(11-14(3)4)18(26)12-29-20-23-22-19(25(20)21)15-7-8-16(27-5)17(9-15)28-6/h7-9,13-14H,10-12,21H2,1-6H3.
What are the key properties of 2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide?
2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide has a molecular weight of 421.57 g/mol, XLogP of 2.91, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide is sourced from PubChem (CID 2646452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).