N-[[5-(2-aminoethylsulfanyl)-1,3-benzothiazol-2-yl]methyl]-5-(2,6-dichlorophenyl)-1,2,4-triazin-3-amine

C19H16Cl2N6S2 — CID 44610039

IUPACN-[[5-(2-aminoethylsulfanyl)-1,3-benzothiazol-2-yl]methyl]-5-(2,6-dichlorophenyl)-1,2,4-triazin-3-amine
SMILESNCCSc1ccc2sc(CNc3nncc(-c4c(Cl)cccc4Cl)n3)nc2c1
InChIInChI=1S/C19H16Cl2N6S2/c20-12-2-1-3-13(21)18(12)15-9-24-27-19(26-15)23-10-17-25-14-8-11(28-7-6-22)4-5-16(14)29-17/h1-5,8-9H,6-7,10,22H2,(H,23,26,27)
InChIKeyYDYGABSGZRFQQE-UHFFFAOYSA-N
MW463.42 g/mol
LogP5.12
Rot. Bonds7

About N-[[5-(2-aminoethylsulfanyl)-1,3-benzothiazol-2-yl]methyl]-5-(2,6-dichlorophenyl)-1,2,4-triazin-3-amine

N-[[5-(2-aminoethylsulfanyl)-1,3-benzothiazol-2-yl]methyl]-5-(2,6-dichlorophenyl)-1,2,4-triazin-3-amine (PubChem CID 44610039) has the molecular formula C19H16Cl2N6S2 and a molecular weight of 463.42 g/mol. Its IUPAC name is N-[[5-(2-aminoethylsulfanyl)-1,3-benzothiazol-2-yl]methyl]-5-(2,6-dichlorophenyl)-1,2,4-triazin-3-amine.

Molecular Properties

Compound NameN-[[5-(2-aminoethylsulfanyl)-1,3-benzothiazol-2-yl]methyl]-5-(2,6-dichlorophenyl)-1,2,4-triazin-3-amine
PubChem CID44610039
Molecular FormulaC19H16Cl2N6S2
Molecular Weight463.42 g/mol
Exact Mass462.03
IUPAC NameN-[[5-(2-aminoethylsulfanyl)-1,3-benzothiazol-2-yl]methyl]-5-(2,6-dichlorophenyl)-1,2,4-triazin-3-amine
SMILESNCCSc1ccc2sc(CNc3nncc(-c4c(Cl)cccc4Cl)n3)nc2c1
InChIInChI=1S/C19H16Cl2N6S2/c20-12-2-1-3-13(21)18(12)15-9-24-27-19(26-15)23-10-17-25-14-8-11(28-7-6-22)4-5-16(14)29-17/h1-5,8-9H,6-7,10,22H2,(H,23,26,27)
InChIKeyYDYGABSGZRFQQE-UHFFFAOYSA-N
XLogP5.12
TPSA89.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.42
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[5-(2-aminoethylsulfanyl)-1,3-benzothiazol-2-yl]methyl]-5-(2,6-dichlorophenyl)-1,2,4-triazin-3-amine with MolForge

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

Launch Full Analysis

Related Compounds

2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]acetic acid
CID 68610299
N-[2-[bis(2-aminoethyl)amino]ethyl]-2-[[2-[[[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]acetamide
CID 71583701
5-(2,6-dimethylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine
CID 68565478
N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine
CID 68562270
5-(2-methoxy-6-methylphenyl)-N-([1,3]thiazolo[4,5-c]pyridin-2-ylmethyl)-1,2,4-triazin-3-amine
CID 68563776
2-[[2-[[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-yl]oxy]acetic acid
CID 70679459
N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-5-(2-methylphenyl)-1,2,4-triazin-3-amine
CID 90864949
4-[3-[(5-amino-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3-methylphenol
CID 136592012
2-amino-N-[4-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3,5-dimethylphenyl]acetamide
CID 68566832
N-(1,3-benzothiazol-2-ylmethyl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine
CID 45247421
5-(2-chloro-4-piperazin-1-ylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine
CID 44610188
tert-butyl N-[3,5-dimethyl-4-[3-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1,3-benzothiazol-2-yl]methylamino]-1,2,4-triazin-5-yl]phenyl]carbamate
CID 71584039

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-aminoethylsulfanyl)-1,3-benzothiazol-2-yl]methyl]-5-(2,6-dichlorophenyl)-1,2,4-triazin-3-amine?
The IUPAC name of N-[[5-(2-aminoethylsulfanyl)-1,3-benzothiazol-2-yl]methyl]-5-(2,6-dichlorophenyl)-1,2,4-triazin-3-amine (CID 44610039) is N-[[5-(2-aminoethylsulfanyl)-1,3-benzothiazol-2-yl]methyl]-5-(2,6-dichlorophenyl)-1,2,4-triazin-3-amine.
What is the SMILES notation for N-[[5-(2-aminoethylsulfanyl)-1,3-benzothiazol-2-yl]methyl]-5-(2,6-dichlorophenyl)-1,2,4-triazin-3-amine?
The canonical SMILES for N-[[5-(2-aminoethylsulfanyl)-1,3-benzothiazol-2-yl]methyl]-5-(2,6-dichlorophenyl)-1,2,4-triazin-3-amine is NCCSc1ccc2sc(CNc3nncc(-c4c(Cl)cccc4Cl)n3)nc2c1.
What is the InChIKey of N-[[5-(2-aminoethylsulfanyl)-1,3-benzothiazol-2-yl]methyl]-5-(2,6-dichlorophenyl)-1,2,4-triazin-3-amine?
The InChIKey is YDYGABSGZRFQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N6S2/c20-12-2-1-3-13(21)18(12)15-9-24-27-19(26-15)23-10-17-25-14-8-11(28-7-6-22)4-5-16(14)29-17/h1-5,8-9H,6-7,10,22H2,(H,23,26,27).
What are the key properties of N-[[5-(2-aminoethylsulfanyl)-1,3-benzothiazol-2-yl]methyl]-5-(2,6-dichlorophenyl)-1,2,4-triazin-3-amine?
N-[[5-(2-aminoethylsulfanyl)-1,3-benzothiazol-2-yl]methyl]-5-(2,6-dichlorophenyl)-1,2,4-triazin-3-amine has a molecular weight of 463.42 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-aminoethylsulfanyl)-1,3-benzothiazol-2-yl]methyl]-5-(2,6-dichlorophenyl)-1,2,4-triazin-3-amine is sourced from PubChem (CID 44610039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).