2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide

C12H13Cl2N5OS — CID 802020

IUPAC2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1N
InChIInChI=1S/C12H13Cl2N5OS/c1-18(2)10(20)6-21-12-17-16-11(19(12)15)8-4-3-7(13)5-9(8)14/h3-5H,6,15H2,1-2H3
InChIKeyJKVHIJLQKSWACI-UHFFFAOYSA-N
MW346.24 g/mol
LogP2.15
Rot. Bonds4

About 2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide

2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide (PubChem CID 802020) has the molecular formula C12H13Cl2N5OS and a molecular weight of 346.24 g/mol. Its IUPAC name is 2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
PubChem CID802020
Molecular FormulaC12H13Cl2N5OS
Molecular Weight346.24 g/mol
Exact Mass345.02
IUPAC Name2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1N
InChIInChI=1S/C12H13Cl2N5OS/c1-18(2)10(20)6-21-12-17-16-11(19(12)15)8-4-3-7(13)5-9(8)14/h3-5H,6,15H2,1-2H3
InChIKeyJKVHIJLQKSWACI-UHFFFAOYSA-N
XLogP2.15
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.24
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide?
The IUPAC name of 2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide (CID 802020) is 2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide is CN(C)C(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1N.
What is the InChIKey of 2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide?
The InChIKey is JKVHIJLQKSWACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N5OS/c1-18(2)10(20)6-21-12-17-16-11(19(12)15)8-4-3-7(13)5-9(8)14/h3-5H,6,15H2,1-2H3.
What are the key properties of 2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide?
2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide has a molecular weight of 346.24 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide is sourced from PubChem (CID 802020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).