N-[(8-chloro-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)methyl]-N-ethylethanamine

C14H17ClN4S — CID 3066387

IUPACN-[(8-chloro-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)methyl]-N-ethylethanamine
SMILESCCN(CC)Cc1nnc2n1-c1cc(Cl)ccc1SC2
InChIInChI=1S/C14H17ClN4S/c1-3-18(4-2)8-13-16-17-14-9-20-12-6-5-10(15)7-11(12)19(13)14/h5-7H,3-4,8-9H2,1-2H3
InChIKeyDIYACKMTPWDPIY-UHFFFAOYSA-N
MW308.84 g/mol
LogP3.37
Rot. Bonds4

About N-[(8-chloro-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)methyl]-N-ethylethanamine

N-[(8-chloro-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)methyl]-N-ethylethanamine (PubChem CID 3066387) has the molecular formula C14H17ClN4S and a molecular weight of 308.84 g/mol. Its IUPAC name is N-[(8-chloro-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)methyl]-N-ethylethanamine.

Molecular Properties

Compound NameN-[(8-chloro-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)methyl]-N-ethylethanamine
PubChem CID3066387
Molecular FormulaC14H17ClN4S
Molecular Weight308.84 g/mol
Exact Mass308.09
IUPAC NameN-[(8-chloro-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)methyl]-N-ethylethanamine
SMILESCCN(CC)Cc1nnc2n1-c1cc(Cl)ccc1SC2
InChIInChI=1S/C14H17ClN4S/c1-3-18(4-2)8-13-16-17-14-9-20-12-6-5-10(15)7-11(12)19(13)14/h5-7H,3-4,8-9H2,1-2H3
InChIKeyDIYACKMTPWDPIY-UHFFFAOYSA-N
XLogP3.37
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.84
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(8-chloro-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)methyl]-N-ethylethanamine?
The IUPAC name of N-[(8-chloro-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)methyl]-N-ethylethanamine (CID 3066387) is N-[(8-chloro-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)methyl]-N-ethylethanamine.
What is the SMILES notation for N-[(8-chloro-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)methyl]-N-ethylethanamine?
The canonical SMILES for N-[(8-chloro-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)methyl]-N-ethylethanamine is CCN(CC)Cc1nnc2n1-c1cc(Cl)ccc1SC2.
What is the InChIKey of N-[(8-chloro-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)methyl]-N-ethylethanamine?
The InChIKey is DIYACKMTPWDPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4S/c1-3-18(4-2)8-13-16-17-14-9-20-12-6-5-10(15)7-11(12)19(13)14/h5-7H,3-4,8-9H2,1-2H3.
What are the key properties of N-[(8-chloro-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)methyl]-N-ethylethanamine?
N-[(8-chloro-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)methyl]-N-ethylethanamine has a molecular weight of 308.84 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8-chloro-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)methyl]-N-ethylethanamine is sourced from PubChem (CID 3066387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).