2-[[[5-(2-hydroxynaphthalen-1-yl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-ol

C21H15N5O2S — CID 135895405

IUPAC2-[[[5-(2-hydroxynaphthalen-1-yl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-ol
SMILESOc1ccc2sc(CNc3nncc(-c4c(O)ccc5ccccc45)n3)nc2c1
InChIInChI=1S/C21H15N5O2S/c27-13-6-8-18-15(9-13)24-19(29-18)11-22-21-25-16(10-23-26-21)20-14-4-2-1-3-12(14)5-7-17(20)28/h1-10,27-28H,11H2,(H,22,25,26)
InChIKeyOMYVIAHKCNOLKD-UHFFFAOYSA-N
MW401.45 g/mol
LogP4.32
Rot. Bonds4

About 2-[[[5-(2-hydroxynaphthalen-1-yl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-ol

2-[[[5-(2-hydroxynaphthalen-1-yl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-ol (PubChem CID 135895405) has the molecular formula C21H15N5O2S and a molecular weight of 401.45 g/mol. Its IUPAC name is 2-[[[5-(2-hydroxynaphthalen-1-yl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-ol.

Molecular Properties

Compound Name2-[[[5-(2-hydroxynaphthalen-1-yl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-ol
PubChem CID135895405
Molecular FormulaC21H15N5O2S
Molecular Weight401.45 g/mol
Exact Mass401.09
IUPAC Name2-[[[5-(2-hydroxynaphthalen-1-yl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-ol
SMILESOc1ccc2sc(CNc3nncc(-c4c(O)ccc5ccccc45)n3)nc2c1
InChIInChI=1S/C21H15N5O2S/c27-13-6-8-18-15(9-13)24-19(29-18)11-22-21-25-16(10-23-26-21)20-14-4-2-1-3-12(14)5-7-17(20)28/h1-10,27-28H,11H2,(H,22,25,26)
InChIKeyOMYVIAHKCNOLKD-UHFFFAOYSA-N
XLogP4.32
TPSA104.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[[5-(2-hydroxynaphthalen-1-yl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-ol?
The IUPAC name of 2-[[[5-(2-hydroxynaphthalen-1-yl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-ol (CID 135895405) is 2-[[[5-(2-hydroxynaphthalen-1-yl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-ol.
What is the SMILES notation for 2-[[[5-(2-hydroxynaphthalen-1-yl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-ol?
The canonical SMILES for 2-[[[5-(2-hydroxynaphthalen-1-yl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-ol is Oc1ccc2sc(CNc3nncc(-c4c(O)ccc5ccccc45)n3)nc2c1.
What is the InChIKey of 2-[[[5-(2-hydroxynaphthalen-1-yl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-ol?
The InChIKey is OMYVIAHKCNOLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O2S/c27-13-6-8-18-15(9-13)24-19(29-18)11-22-21-25-16(10-23-26-21)20-14-4-2-1-3-12(14)5-7-17(20)28/h1-10,27-28H,11H2,(H,22,25,26).
What are the key properties of 2-[[[5-(2-hydroxynaphthalen-1-yl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-ol?
2-[[[5-(2-hydroxynaphthalen-1-yl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-ol has a molecular weight of 401.45 g/mol, XLogP of 4.32, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[5-(2-hydroxynaphthalen-1-yl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-ol is sourced from PubChem (CID 135895405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).