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

C14H19BrN4O2 — CID 66544689

IUPACN-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazol-5-amine
SMILESCCOc1cc(CNc2ncn[nH]2)c(Br)cc1OC(C)C
InChIInChI=1S/C14H19BrN4O2/c1-4-20-12-5-10(7-16-14-17-8-18-19-14)11(15)6-13(12)21-9(2)3/h5-6,8-9H,4,7H2,1-3H3,(H2,16,17,18,19)
InChIKeyIQMYFMTVFQJSDP-UHFFFAOYSA-N
MW355.24 g/mol
LogP3.37
Rot. Bonds7

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

N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazol-5-amine (PubChem CID 66544689) has the molecular formula C14H19BrN4O2 and a molecular weight of 355.24 g/mol. Its IUPAC name is N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazol-5-amine
PubChem CID66544689
Molecular FormulaC14H19BrN4O2
Molecular Weight355.24 g/mol
Exact Mass354.07
IUPAC NameN-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazol-5-amine
SMILESCCOc1cc(CNc2ncn[nH]2)c(Br)cc1OC(C)C
InChIInChI=1S/C14H19BrN4O2/c1-4-20-12-5-10(7-16-14-17-8-18-19-14)11(15)6-13(12)21-9(2)3/h5-6,8-9H,4,7H2,1-3H3,(H2,16,17,18,19)
InChIKeyIQMYFMTVFQJSDP-UHFFFAOYSA-N
XLogP3.37
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.24
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-N-methylmethanamine
CID 66533821
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]ethanamine
CID 66525625
N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazol-5-amine
CID 66542664
N-[(5-bromo-2-ethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine
CID 15943327
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-2-methylpropan-1-amine
CID 66533835
2-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]propanoic acid
CID 66533872
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-4-chloroaniline
CID 66544608
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1-phenylmethanamine
CID 66533939
4-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 66545004
N-[(5-chloro-2-ethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine
CID 6492066
N-[4-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]phenyl]-2-methylpropanamide
CID 66544844
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine
CID 66544463

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazol-5-amine (CID 66544689) is N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazol-5-amine is CCOc1cc(CNc2ncn[nH]2)c(Br)cc1OC(C)C.
What is the InChIKey of N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is IQMYFMTVFQJSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4O2/c1-4-20-12-5-10(7-16-14-17-8-18-19-14)11(15)6-13(12)21-9(2)3/h5-6,8-9H,4,7H2,1-3H3,(H2,16,17,18,19).
What are the key properties of N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazol-5-amine?
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 355.24 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 66544689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).