6-ethyl-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,3-benzothiazol-2-amine

C13H15N5S2 — CID 108773939

IUPAC6-ethyl-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,3-benzothiazol-2-amine
SMILESCCSc1n[nH]c(Nc2nc3ccc(CC)cc3s2)n1
InChIInChI=1S/C13H15N5S2/c1-3-8-5-6-9-10(7-8)20-12(14-9)15-11-16-13(18-17-11)19-4-2/h5-7H,3-4H2,1-2H3,(H2,14,15,16,17,18)
InChIKeyNXXQTBDBEKQTFF-UHFFFAOYSA-N
MW305.43 g/mol
LogP3.83
Rot. Bonds5

About 6-ethyl-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,3-benzothiazol-2-amine

6-ethyl-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,3-benzothiazol-2-amine (PubChem CID 108773939) has the molecular formula C13H15N5S2 and a molecular weight of 305.43 g/mol. Its IUPAC name is 6-ethyl-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-ethyl-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,3-benzothiazol-2-amine
PubChem CID108773939
Molecular FormulaC13H15N5S2
Molecular Weight305.43 g/mol
Exact Mass305.08
IUPAC Name6-ethyl-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,3-benzothiazol-2-amine
SMILESCCSc1n[nH]c(Nc2nc3ccc(CC)cc3s2)n1
InChIInChI=1S/C13H15N5S2/c1-3-8-5-6-9-10(7-8)20-12(14-9)15-11-16-13(18-17-11)19-4-2/h5-7H,3-4H2,1-2H3,(H2,14,15,16,17,18)
InChIKeyNXXQTBDBEKQTFF-UHFFFAOYSA-N
XLogP3.83
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4,6-dimethylpyrimidin-2-yl)-6-ethyl-1,3-benzothiazol-2-amine
CID 108778357
1-N-(4,6-dimethylpyrimidin-2-yl)-4-N-(6-ethyl-1,3-benzothiazol-2-yl)benzene-1,4-diamine
CID 108777584
N-(6-ethoxy-1,3-benzothiazol-2-yl)-6-ethyl-1,3-benzothiazol-2-amine
CID 108779484
6-ethyl-N-pyridin-2-yl-1,3-benzothiazol-2-amine
CID 132581598
6-ethyl-N-(3-methylquinoxalin-2-yl)-1,3-benzothiazol-2-amine
CID 108778366
6-chloro-N-[(4-ethylphenyl)methyl]-1,3-benzothiazol-2-amine
CID 106900344
6-ethyl-2-[(6-ethyl-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
CID 18330964
N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide
CID 2410170
N-(6-methyl-1,3-benzothiazol-2-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24633869
N-[(4-fluorophenyl)methyl]-6-methyl-1,3-benzothiazol-2-amine
CID 71628497
2-cyano-N-(6-ethyl-1,3-benzothiazol-2-yl)acetamide
CID 108767773
3-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-2,2-dimethylpropanamide
CID 108767769

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,3-benzothiazol-2-amine?
The IUPAC name of 6-ethyl-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,3-benzothiazol-2-amine (CID 108773939) is 6-ethyl-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-ethyl-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-ethyl-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,3-benzothiazol-2-amine is CCSc1n[nH]c(Nc2nc3ccc(CC)cc3s2)n1.
What is the InChIKey of 6-ethyl-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,3-benzothiazol-2-amine?
The InChIKey is NXXQTBDBEKQTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5S2/c1-3-8-5-6-9-10(7-8)20-12(14-9)15-11-16-13(18-17-11)19-4-2/h5-7H,3-4H2,1-2H3,(H2,14,15,16,17,18).
What are the key properties of 6-ethyl-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,3-benzothiazol-2-amine?
6-ethyl-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,3-benzothiazol-2-amine has a molecular weight of 305.43 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 108773939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).