N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-5-(2-methoxynaphthalen-1-yl)-1,2,4-triazin-3-amine

C23H19N5O2S — CID 44609738

IUPACN-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-5-(2-methoxynaphthalen-1-yl)-1,2,4-triazin-3-amine
SMILESCOc1ccc2sc(CNc3nncc(-c4c(OC)ccc5ccccc45)n3)nc2c1
InChIInChI=1S/C23H19N5O2S/c1-29-15-8-10-20-17(11-15)26-21(31-20)13-24-23-27-18(12-25-28-23)22-16-6-4-3-5-14(16)7-9-19(22)30-2/h3-12H,13H2,1-2H3,(H,24,27,28)
InChIKeyHMDGSEYRZDITLZ-UHFFFAOYSA-N
MW429.51 g/mol
LogP4.93
Rot. Bonds6

About N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-5-(2-methoxynaphthalen-1-yl)-1,2,4-triazin-3-amine

N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-5-(2-methoxynaphthalen-1-yl)-1,2,4-triazin-3-amine (PubChem CID 44609738) has the molecular formula C23H19N5O2S and a molecular weight of 429.51 g/mol. Its IUPAC name is N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-5-(2-methoxynaphthalen-1-yl)-1,2,4-triazin-3-amine.

Molecular Properties

Compound NameN-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-5-(2-methoxynaphthalen-1-yl)-1,2,4-triazin-3-amine
PubChem CID44609738
Molecular FormulaC23H19N5O2S
Molecular Weight429.51 g/mol
Exact Mass429.13
IUPAC NameN-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-5-(2-methoxynaphthalen-1-yl)-1,2,4-triazin-3-amine
SMILESCOc1ccc2sc(CNc3nncc(-c4c(OC)ccc5ccccc45)n3)nc2c1
InChIInChI=1S/C23H19N5O2S/c1-29-15-8-10-20-17(11-15)26-21(31-20)13-24-23-27-18(12-25-28-23)22-16-6-4-3-5-14(16)7-9-19(22)30-2/h3-12H,13H2,1-2H3,(H,24,27,28)
InChIKeyHMDGSEYRZDITLZ-UHFFFAOYSA-N
XLogP4.93
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-(2,6-dichlorophenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine
CID 44609583
5-(2-chloro-5-pyridin-3-ylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine
CID 44610042
5-(4-amino-2,6-dimethylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine
CID 68519140
N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-5-[4-(6-methoxy-3-pyridinyl)-2,6-dimethylphenyl]-1,2,4-triazin-3-amine
CID 68522123
5-(2,6-dimethoxyphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine
CID 68563320
N-[4-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3,5-dimethylphenyl]acetamide
CID 68564372
5-(2,6-dimethylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine
CID 68565478
N-[4-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3,5-dimethylphenyl]-N',N'-dimethylethane-1,2-diamine
CID 70927512
2-[[[5-(2-Hydroxynaphthalen-1-yl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-ol
CID 135895405
2-[3-[(5-Methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3-methylphenol
CID 135895407
2-[[[5-(2,6-Dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-ol
CID 71573874
2-[[[5-[4-[2-(Dimethylamino)ethylamino]-2,6-dimethylphenyl]-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-ol
CID 71583598

Frequently Asked Questions

What is the IUPAC name of N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-5-(2-methoxynaphthalen-1-yl)-1,2,4-triazin-3-amine?
The IUPAC name of N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-5-(2-methoxynaphthalen-1-yl)-1,2,4-triazin-3-amine (CID 44609738) is N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-5-(2-methoxynaphthalen-1-yl)-1,2,4-triazin-3-amine.
What is the SMILES notation for N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-5-(2-methoxynaphthalen-1-yl)-1,2,4-triazin-3-amine?
The canonical SMILES for N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-5-(2-methoxynaphthalen-1-yl)-1,2,4-triazin-3-amine is COc1ccc2sc(CNc3nncc(-c4c(OC)ccc5ccccc45)n3)nc2c1.
What is the InChIKey of N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-5-(2-methoxynaphthalen-1-yl)-1,2,4-triazin-3-amine?
The InChIKey is HMDGSEYRZDITLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O2S/c1-29-15-8-10-20-17(11-15)26-21(31-20)13-24-23-27-18(12-25-28-23)22-16-6-4-3-5-14(16)7-9-19(22)30-2/h3-12H,13H2,1-2H3,(H,24,27,28).
What are the key properties of N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-5-(2-methoxynaphthalen-1-yl)-1,2,4-triazin-3-amine?
N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-5-(2-methoxynaphthalen-1-yl)-1,2,4-triazin-3-amine has a molecular weight of 429.51 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-5-(2-methoxynaphthalen-1-yl)-1,2,4-triazin-3-amine is sourced from PubChem (CID 44609738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).