N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine

C18H19BrN4O2 — CID 66544594

IUPACN-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine
SMILESCOc1cc(CNn2cnnc2)c(Br)cc1OCc1ccc(C)cc1
InChIInChI=1S/C18H19BrN4O2/c1-13-3-5-14(6-4-13)10-25-18-8-16(19)15(7-17(18)24-2)9-22-23-11-20-21-12-23/h3-8,11-12,22H,9-10H2,1-2H3
InChIKeyJLBKCLLBEJZJFP-UHFFFAOYSA-N
MW403.28 g/mol
LogP3.68
Rot. Bonds7

About N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine

N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine (PubChem CID 66544594) has the molecular formula C18H19BrN4O2 and a molecular weight of 403.28 g/mol. Its IUPAC name is N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound NameN-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine
PubChem CID66544594
Molecular FormulaC18H19BrN4O2
Molecular Weight403.28 g/mol
Exact Mass402.07
IUPAC NameN-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine
SMILESCOc1cc(CNn2cnnc2)c(Br)cc1OCc1ccc(C)cc1
InChIInChI=1S/C18H19BrN4O2/c1-13-3-5-14(6-4-13)10-25-18-8-16(19)15(7-17(18)24-2)9-22-23-11-20-21-12-23/h3-8,11-12,22H,9-10H2,1-2H3
InChIKeyJLBKCLLBEJZJFP-UHFFFAOYSA-N
XLogP3.68
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.28
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-chloroaniline
CID 66544478
N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]prop-2-en-1-amine
CID 66534484
N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-2-ylmethanamine
CID 66534596
N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2,5-dichloroaniline
CID 66544716
N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1,3-benzodioxol-5-amine
CID 66544872
N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-pyridin-2-yloxyethanamine
CID 66534504
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-1-(4-methylphenyl)methanamine
CID 66535129
ethyl 4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]benzoate
CID 66544714
N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1,2,4-triazol-4-amine
CID 66539592
4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 66544482
1-bromo-4,5-dimethoxy-2-[(4-methylphenyl)methyl]benzene
CID 10495980
4-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 66545051

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine?
The IUPAC name of N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine (CID 66544594) is N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine?
The canonical SMILES for N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine is COc1cc(CNn2cnnc2)c(Br)cc1OCc1ccc(C)cc1.
What is the InChIKey of N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine?
The InChIKey is JLBKCLLBEJZJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN4O2/c1-13-3-5-14(6-4-13)10-25-18-8-16(19)15(7-17(18)24-2)9-22-23-11-20-21-12-23/h3-8,11-12,22H,9-10H2,1-2H3.
What are the key properties of N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine?
N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine has a molecular weight of 403.28 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 66544594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).