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

C12H15BrN4O2 — CID 935333

IUPACN-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine
SMILESCCOc1c(Br)cc(CNc2ncn[nH]2)cc1OC
InChIInChI=1S/C12H15BrN4O2/c1-3-19-11-9(13)4-8(5-10(11)18-2)6-14-12-15-7-16-17-12/h4-5,7H,3,6H2,1-2H3,(H2,14,15,16,17)
InChIKeyVSNAMNLZLTYXEV-UHFFFAOYSA-N
MW327.18 g/mol
LogP2.59
Rot. Bonds6

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

N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine (PubChem CID 935333) has the molecular formula C12H15BrN4O2 and a molecular weight of 327.18 g/mol. Its IUPAC name is N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine
PubChem CID935333
Molecular FormulaC12H15BrN4O2
Molecular Weight327.18 g/mol
Exact Mass326.04
IUPAC NameN-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine
SMILESCCOc1c(Br)cc(CNc2ncn[nH]2)cc1OC
InChIInChI=1S/C12H15BrN4O2/c1-3-19-11-9(13)4-8(5-10(11)18-2)6-14-12-15-7-16-17-12/h4-5,7H,3,6H2,1-2H3,(H2,14,15,16,17)
InChIKeyVSNAMNLZLTYXEV-UHFFFAOYSA-N
XLogP2.59
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine (CID 935333) is N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine is CCOc1c(Br)cc(CNc2ncn[nH]2)cc1OC.
What is the InChIKey of N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is VSNAMNLZLTYXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O2/c1-3-19-11-9(13)4-8(5-10(11)18-2)6-14-12-15-7-16-17-12/h4-5,7H,3,6H2,1-2H3,(H2,14,15,16,17).
What are the key properties of N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine?
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 327.18 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 935333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).