N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine

C11H13BrN4O2 — CID 666503

IUPACN-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine
SMILESCOc1cc(CNc2ncn[nH]2)cc(Br)c1OC
InChIInChI=1S/C11H13BrN4O2/c1-17-9-4-7(3-8(12)10(9)18-2)5-13-11-14-6-15-16-11/h3-4,6H,5H2,1-2H3,(H2,13,14,15,16)
InChIKeyZIGZSILZPWHIGN-UHFFFAOYSA-N
MW313.16 g/mol
LogP2.20
Rot. Bonds5

About N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine

N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine (PubChem CID 666503) has the molecular formula C11H13BrN4O2 and a molecular weight of 313.16 g/mol. Its IUPAC name is N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine
PubChem CID666503
Molecular FormulaC11H13BrN4O2
Molecular Weight313.16 g/mol
Exact Mass312.02
IUPAC NameN-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine
SMILESCOc1cc(CNc2ncn[nH]2)cc(Br)c1OC
InChIInChI=1S/C11H13BrN4O2/c1-17-9-4-7(3-8(12)10(9)18-2)5-13-11-14-6-15-16-11/h3-4,6H,5H2,1-2H3,(H2,13,14,15,16)
InChIKeyZIGZSILZPWHIGN-UHFFFAOYSA-N
XLogP2.20
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.16
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-Benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-5-amine
CID 585536
N-(3-bromo-4-ethoxy-5-methoxybenzyl)-1H-1,2,4-triazol-3-amine
CID 935333
N-(3,4-dimethoxybenzyl)-1H-1,2,4-triazol-5-amine
CID 592204
7-(3-Bromophenyl)-5-(3,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 4347265
5-Amino-3-(3,4-dimethoxybenzyl)amino-1,2,4-triazole
CID 66275594
N-{3-bromo-4-[(4-fluorobenzyl)oxy]-5-methoxybenzyl}-4H-1,2,4-triazol-4-amine
CID 4727299
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-propyltetrazol-5-amine
CID 2084146
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-butyltetrazol-5-amine
CID 4725708
N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-butyltetrazol-5-amine
CID 4725711
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-butyltetrazol-5-amine
CID 4725712
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-butyltetrazol-5-amine
CID 4725713
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-prop-2-enyltetrazol-5-amine
CID 4726531

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine (CID 666503) is N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine is COc1cc(CNc2ncn[nH]2)cc(Br)c1OC.
What is the InChIKey of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is ZIGZSILZPWHIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4O2/c1-17-9-4-7(3-8(12)10(9)18-2)5-13-11-14-6-15-16-11/h3-4,6H,5H2,1-2H3,(H2,13,14,15,16).
What are the key properties of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine?
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 313.16 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 666503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).