N,N-dimethyl-4-[3-(1,3-thiazol-2-ylsulfanyl)-5-thiophen-2-yl-1,2,4-triazol-4-yl]aniline

C17H15N5S3 — CID 18708474

IUPACN,N-dimethyl-4-[3-(1,3-thiazol-2-ylsulfanyl)-5-thiophen-2-yl-1,2,4-triazol-4-yl]aniline
SMILESCN(C)c1ccc(-n2c(Sc3nccs3)nnc2-c2cccs2)cc1
InChIInChI=1S/C17H15N5S3/c1-21(2)12-5-7-13(8-6-12)22-15(14-4-3-10-23-14)19-20-16(22)25-17-18-9-11-24-17/h3-11H,1-2H3
InChIKeyJKCOBDSOTCUMGP-UHFFFAOYSA-N
MW385.54 g/mol
LogP4.67
Rot. Bonds5

About N,N-dimethyl-4-[3-(1,3-thiazol-2-ylsulfanyl)-5-thiophen-2-yl-1,2,4-triazol-4-yl]aniline

N,N-dimethyl-4-[3-(1,3-thiazol-2-ylsulfanyl)-5-thiophen-2-yl-1,2,4-triazol-4-yl]aniline (PubChem CID 18708474) has the molecular formula C17H15N5S3 and a molecular weight of 385.54 g/mol. Its IUPAC name is N,N-dimethyl-4-[3-(1,3-thiazol-2-ylsulfanyl)-5-thiophen-2-yl-1,2,4-triazol-4-yl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[3-(1,3-thiazol-2-ylsulfanyl)-5-thiophen-2-yl-1,2,4-triazol-4-yl]aniline
PubChem CID18708474
Molecular FormulaC17H15N5S3
Molecular Weight385.54 g/mol
Exact Mass385.05
IUPAC NameN,N-dimethyl-4-[3-(1,3-thiazol-2-ylsulfanyl)-5-thiophen-2-yl-1,2,4-triazol-4-yl]aniline
SMILESCN(C)c1ccc(-n2c(Sc3nccs3)nnc2-c2cccs2)cc1
InChIInChI=1S/C17H15N5S3/c1-21(2)12-5-7-13(8-6-12)22-15(14-4-3-10-23-14)19-20-16(22)25-17-18-9-11-24-17/h3-11H,1-2H3
InChIKeyJKCOBDSOTCUMGP-UHFFFAOYSA-N
XLogP4.67
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.54
LogP ≤ 54.67
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 N,N-dimethyl-4-[3-(1,3-thiazol-2-ylsulfanyl)-5-thiophen-2-yl-1,2,4-triazol-4-yl]aniline?
The IUPAC name of N,N-dimethyl-4-[3-(1,3-thiazol-2-ylsulfanyl)-5-thiophen-2-yl-1,2,4-triazol-4-yl]aniline (CID 18708474) is N,N-dimethyl-4-[3-(1,3-thiazol-2-ylsulfanyl)-5-thiophen-2-yl-1,2,4-triazol-4-yl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[3-(1,3-thiazol-2-ylsulfanyl)-5-thiophen-2-yl-1,2,4-triazol-4-yl]aniline?
The canonical SMILES for N,N-dimethyl-4-[3-(1,3-thiazol-2-ylsulfanyl)-5-thiophen-2-yl-1,2,4-triazol-4-yl]aniline is CN(C)c1ccc(-n2c(Sc3nccs3)nnc2-c2cccs2)cc1.
What is the InChIKey of N,N-dimethyl-4-[3-(1,3-thiazol-2-ylsulfanyl)-5-thiophen-2-yl-1,2,4-triazol-4-yl]aniline?
The InChIKey is JKCOBDSOTCUMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5S3/c1-21(2)12-5-7-13(8-6-12)22-15(14-4-3-10-23-14)19-20-16(22)25-17-18-9-11-24-17/h3-11H,1-2H3.
What are the key properties of N,N-dimethyl-4-[3-(1,3-thiazol-2-ylsulfanyl)-5-thiophen-2-yl-1,2,4-triazol-4-yl]aniline?
N,N-dimethyl-4-[3-(1,3-thiazol-2-ylsulfanyl)-5-thiophen-2-yl-1,2,4-triazol-4-yl]aniline has a molecular weight of 385.54 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[3-(1,3-thiazol-2-ylsulfanyl)-5-thiophen-2-yl-1,2,4-triazol-4-yl]aniline is sourced from PubChem (CID 18708474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).