N-(1,3-benzothiazol-2-ylmethyl)-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine

C19H17N5O2S — CID 68563280

IUPACN-(1,3-benzothiazol-2-ylmethyl)-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine
SMILESCOc1cccc(OC)c1-c1cnnc(NCc2nc3ccccc3s2)n1
InChIInChI=1S/C19H17N5O2S/c1-25-14-7-5-8-15(26-2)18(14)13-10-21-24-19(23-13)20-11-17-22-12-6-3-4-9-16(12)27-17/h3-10H,11H2,1-2H3,(H,20,23,24)
InChIKeyZONNFKQYGQTXMQ-UHFFFAOYSA-N
MW379.45 g/mol
LogP3.78
Rot. Bonds6

About N-(1,3-benzothiazol-2-ylmethyl)-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine

N-(1,3-benzothiazol-2-ylmethyl)-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine (PubChem CID 68563280) has the molecular formula C19H17N5O2S and a molecular weight of 379.45 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine
PubChem CID68563280
Molecular FormulaC19H17N5O2S
Molecular Weight379.45 g/mol
Exact Mass379.11
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine
SMILESCOc1cccc(OC)c1-c1cnnc(NCc2nc3ccccc3s2)n1
InChIInChI=1S/C19H17N5O2S/c1-25-14-7-5-8-15(26-2)18(14)13-10-21-24-19(23-13)20-11-17-22-12-6-3-4-9-16(12)27-17/h3-10H,11H2,1-2H3,(H,20,23,24)
InChIKeyZONNFKQYGQTXMQ-UHFFFAOYSA-N
XLogP3.78
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine (CID 68563280) is N-(1,3-benzothiazol-2-ylmethyl)-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine is COc1cccc(OC)c1-c1cnnc(NCc2nc3ccccc3s2)n1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine?
The InChIKey is ZONNFKQYGQTXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2S/c1-25-14-7-5-8-15(26-2)18(14)13-10-21-24-19(23-13)20-11-17-22-12-6-3-4-9-16(12)27-17/h3-10H,11H2,1-2H3,(H,20,23,24).
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine?
N-(1,3-benzothiazol-2-ylmethyl)-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine has a molecular weight of 379.45 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine is sourced from PubChem (CID 68563280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).