4-[3-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]-N,N-dimethylaniline

C17H14ClN5S3 — CID 18708188

IUPAC4-[3-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-n2c(Sc3ncc(Cl)s3)nnc2-c2cccs2)cc1
InChIInChI=1S/C17H14ClN5S3/c1-22(2)11-5-7-12(8-6-11)23-15(13-4-3-9-24-13)20-21-16(23)26-17-19-10-14(18)25-17/h3-10H,1-2H3
InChIKeyHSQGISJTAAJHIF-UHFFFAOYSA-N
MW419.99 g/mol
LogP5.32
Rot. Bonds5

About 4-[3-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]-N,N-dimethylaniline

4-[3-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]-N,N-dimethylaniline (PubChem CID 18708188) has the molecular formula C17H14ClN5S3 and a molecular weight of 419.99 g/mol. Its IUPAC name is 4-[3-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[3-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]-N,N-dimethylaniline
PubChem CID18708188
Molecular FormulaC17H14ClN5S3
Molecular Weight419.99 g/mol
Exact Mass419.01
IUPAC Name4-[3-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-n2c(Sc3ncc(Cl)s3)nnc2-c2cccs2)cc1
InChIInChI=1S/C17H14ClN5S3/c1-22(2)11-5-7-12(8-6-11)23-15(13-4-3-9-24-13)20-21-16(23)26-17-19-10-14(18)25-17/h3-10H,1-2H3
InChIKeyHSQGISJTAAJHIF-UHFFFAOYSA-N
XLogP5.32
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.99
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[3-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]-N,N-dimethylaniline (CID 18708188) is 4-[3-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[3-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[3-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]-N,N-dimethylaniline is CN(C)c1ccc(-n2c(Sc3ncc(Cl)s3)nnc2-c2cccs2)cc1.
What is the InChIKey of 4-[3-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]-N,N-dimethylaniline?
The InChIKey is HSQGISJTAAJHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5S3/c1-22(2)11-5-7-12(8-6-11)23-15(13-4-3-9-24-13)20-21-16(23)26-17-19-10-14(18)25-17/h3-10H,1-2H3.
What are the key properties of 4-[3-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]-N,N-dimethylaniline?
4-[3-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]-N,N-dimethylaniline has a molecular weight of 419.99 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]-N,N-dimethylaniline is sourced from PubChem (CID 18708188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).