6-[(6-chlorobenzotriazol-1-yl)oxymethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine

C18H17ClN8O — CID 16545358

IUPAC6-[(6-chlorobenzotriazol-1-yl)oxymethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCCc1ccccc1Nc1nc(N)nc(COn2nnc3ccc(Cl)cc32)n1
InChIInChI=1S/C18H17ClN8O/c1-2-11-5-3-4-6-13(11)21-18-23-16(22-17(20)24-18)10-28-27-15-9-12(19)7-8-14(15)25-26-27/h3-9H,2,10H2,1H3,(H3,20,21,22,23,24)
InChIKeyGNRLBWPXZSTFGY-UHFFFAOYSA-N
MW396.84 g/mol
LogP2.79
Rot. Bonds6

About 6-[(6-chlorobenzotriazol-1-yl)oxymethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine

6-[(6-chlorobenzotriazol-1-yl)oxymethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 16545358) has the molecular formula C18H17ClN8O and a molecular weight of 396.84 g/mol. Its IUPAC name is 6-[(6-chlorobenzotriazol-1-yl)oxymethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[(6-chlorobenzotriazol-1-yl)oxymethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID16545358
Molecular FormulaC18H17ClN8O
Molecular Weight396.84 g/mol
Exact Mass396.12
IUPAC Name6-[(6-chlorobenzotriazol-1-yl)oxymethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCCc1ccccc1Nc1nc(N)nc(COn2nnc3ccc(Cl)cc32)n1
InChIInChI=1S/C18H17ClN8O/c1-2-11-5-3-4-6-13(11)21-18-23-16(22-17(20)24-18)10-28-27-15-9-12(19)7-8-14(15)25-26-27/h3-9H,2,10H2,1H3,(H3,20,21,22,23,24)
InChIKeyGNRLBWPXZSTFGY-UHFFFAOYSA-N
XLogP2.79
TPSA116.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.84
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[(6-chlorobenzotriazol-1-yl)oxymethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[(6-chlorobenzotriazol-1-yl)oxymethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine (CID 16545358) is 6-[(6-chlorobenzotriazol-1-yl)oxymethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[(6-chlorobenzotriazol-1-yl)oxymethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[(6-chlorobenzotriazol-1-yl)oxymethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine is CCc1ccccc1Nc1nc(N)nc(COn2nnc3ccc(Cl)cc32)n1.
What is the InChIKey of 6-[(6-chlorobenzotriazol-1-yl)oxymethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is GNRLBWPXZSTFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN8O/c1-2-11-5-3-4-6-13(11)21-18-23-16(22-17(20)24-18)10-28-27-15-9-12(19)7-8-14(15)25-26-27/h3-9H,2,10H2,1H3,(H3,20,21,22,23,24).
What are the key properties of 6-[(6-chlorobenzotriazol-1-yl)oxymethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine?
6-[(6-chlorobenzotriazol-1-yl)oxymethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 396.84 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-chlorobenzotriazol-1-yl)oxymethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 16545358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).