3-N-[[2-chloro-6-(2,4-dibromophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine

C15H12Br2ClN5O — CID 118297740

IUPAC3-N-[[2-chloro-6-(2,4-dibromophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCc2c(Cl)cccc2Oc2ccc(Br)cc2Br)n[nH]1
InChIInChI=1S/C15H12Br2ClN5O/c16-8-4-5-13(10(17)6-8)24-12-3-1-2-11(18)9(12)7-20-15-21-14(19)22-23-15/h1-6H,7H2,(H4,19,20,21,22,23)
InChIKeyGWTJKNNASDLLRA-UHFFFAOYSA-N
MW473.56 g/mol
LogP4.97
Rot. Bonds5

About 3-N-[[2-chloro-6-(2,4-dibromophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine

3-N-[[2-chloro-6-(2,4-dibromophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 118297740) has the molecular formula C15H12Br2ClN5O and a molecular weight of 473.56 g/mol. Its IUPAC name is 3-N-[[2-chloro-6-(2,4-dibromophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[[2-chloro-6-(2,4-dibromophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID118297740
Molecular FormulaC15H12Br2ClN5O
Molecular Weight473.56 g/mol
Exact Mass470.91
IUPAC Name3-N-[[2-chloro-6-(2,4-dibromophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCc2c(Cl)cccc2Oc2ccc(Br)cc2Br)n[nH]1
InChIInChI=1S/C15H12Br2ClN5O/c16-8-4-5-13(10(17)6-8)24-12-3-1-2-11(18)9(12)7-20-15-21-14(19)22-23-15/h1-6H,7H2,(H4,19,20,21,22,23)
InChIKeyGWTJKNNASDLLRA-UHFFFAOYSA-N
XLogP4.97
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-N-[[2-chloro-6-(2,4-dibromophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine with MolForge

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Related Compounds

3-N-[(2-chloro-6-phenoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine
CID 2806094
3-N-[[2-[4-bromo-2-(trifluoromethyl)phenoxy]phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
CID 155553798
3-N-[[2-chloro-6-(4-fluorophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
CID 118297735
3-N-[[2-chloro-6-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
CID 118297742
3-N-[[2-(4-tert-butylphenoxy)-6-chlorophenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
CID 118297744
3-N-[[2-[4-bromo-2-(trifluoromethyl)phenoxy]-6-chlorophenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
CID 118297746
3-N-[[2-chloro-6-(2-methylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
CID 118297747
3-N-[[2-chloro-6-(4-phenylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
CID 118297748
3-N-[[2-chloro-6-(3,5-dimethylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
CID 118297750
3-N-[[2-chloro-6-(2,3-dimethylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
CID 118297753
3-N-[[2-chloro-6-(4-methylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
CID 118297761
3-N-[[2-chloro-6-(2,4-difluorophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
CID 155523060

Frequently Asked Questions

What is the IUPAC name of 3-N-[[2-chloro-6-(2,4-dibromophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[[2-chloro-6-(2,4-dibromophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine (CID 118297740) is 3-N-[[2-chloro-6-(2,4-dibromophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[[2-chloro-6-(2,4-dibromophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[[2-chloro-6-(2,4-dibromophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine is Nc1nc(NCc2c(Cl)cccc2Oc2ccc(Br)cc2Br)n[nH]1.
What is the InChIKey of 3-N-[[2-chloro-6-(2,4-dibromophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is GWTJKNNASDLLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2ClN5O/c16-8-4-5-13(10(17)6-8)24-12-3-1-2-11(18)9(12)7-20-15-21-14(19)22-23-15/h1-6H,7H2,(H4,19,20,21,22,23).
What are the key properties of 3-N-[[2-chloro-6-(2,4-dibromophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[[2-chloro-6-(2,4-dibromophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 473.56 g/mol, XLogP of 4.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[[2-chloro-6-(2,4-dibromophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 118297740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).