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

C19H16ClN5O2S — CID 68562270

IUPACN-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine
SMILESCOc1cccc(OC)c1-c1cnnc(NCc2nc3ccc(Cl)cc3s2)n1
InChIInChI=1S/C19H16ClN5O2S/c1-26-14-4-3-5-15(27-2)18(14)13-9-22-25-19(24-13)21-10-17-23-12-7-6-11(20)8-16(12)28-17/h3-9H,10H2,1-2H3,(H,21,24,25)
InChIKeyTYVVOXZNEWVWKR-UHFFFAOYSA-N
MW413.89 g/mol
LogP4.43
Rot. Bonds6

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

N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine (PubChem CID 68562270) has the molecular formula C19H16ClN5O2S and a molecular weight of 413.89 g/mol. Its IUPAC name is N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine.

Molecular Properties

Compound NameN-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine
PubChem CID68562270
Molecular FormulaC19H16ClN5O2S
Molecular Weight413.89 g/mol
Exact Mass413.07
IUPAC NameN-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine
SMILESCOc1cccc(OC)c1-c1cnnc(NCc2nc3ccc(Cl)cc3s2)n1
InChIInChI=1S/C19H16ClN5O2S/c1-26-14-4-3-5-15(27-2)18(14)13-9-22-25-19(24-13)21-10-17-23-12-7-6-11(20)8-16(12)28-17/h3-9H,10H2,1-2H3,(H,21,24,25)
InChIKeyTYVVOXZNEWVWKR-UHFFFAOYSA-N
XLogP4.43
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.89
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine?
The IUPAC name of N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine (CID 68562270) is N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine.
What is the SMILES notation for N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine?
The canonical SMILES for N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine is COc1cccc(OC)c1-c1cnnc(NCc2nc3ccc(Cl)cc3s2)n1.
What is the InChIKey of N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine?
The InChIKey is TYVVOXZNEWVWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O2S/c1-26-14-4-3-5-15(27-2)18(14)13-9-22-25-19(24-13)21-10-17-23-12-7-6-11(20)8-16(12)28-17/h3-9H,10H2,1-2H3,(H,21,24,25).
What are the key properties of N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine?
N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine has a molecular weight of 413.89 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine is sourced from PubChem (CID 68562270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).