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

C17H17BrN4O — CID 17057861

IUPACN-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1H-1,2,4-triazol-5-amine
SMILESCc1ccc(COc2ccc(Br)cc2CNc2ncn[nH]2)cc1
InChIInChI=1S/C17H17BrN4O/c1-12-2-4-13(5-3-12)10-23-16-7-6-15(18)8-14(16)9-19-17-20-11-21-22-17/h2-8,11H,9-10H2,1H3,(H2,19,20,21,22)
InChIKeyAEUOFPDRMLVXLM-UHFFFAOYSA-N
MW373.25 g/mol
LogP4.07
Rot. Bonds6

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

N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1H-1,2,4-triazol-5-amine (PubChem CID 17057861) has the molecular formula C17H17BrN4O and a molecular weight of 373.25 g/mol. Its IUPAC name is N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1H-1,2,4-triazol-5-amine
PubChem CID17057861
Molecular FormulaC17H17BrN4O
Molecular Weight373.25 g/mol
Exact Mass372.06
IUPAC NameN-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1H-1,2,4-triazol-5-amine
SMILESCc1ccc(COc2ccc(Br)cc2CNc2ncn[nH]2)cc1
InChIInChI=1S/C17H17BrN4O/c1-12-2-4-13(5-3-12)10-23-16-7-6-15(18)8-14(16)9-19-17-20-11-21-22-17/h2-8,11H,9-10H2,1H3,(H2,19,20,21,22)
InChIKeyAEUOFPDRMLVXLM-UHFFFAOYSA-N
XLogP4.07
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-bromo-2-ethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine
CID 15943327
N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2,4,4-trimethylpentan-2-amine
CID 17055271
N-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]-2,5-dimethylaniline
CID 126140521
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine
CID 66544463
4-bromo-N-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]aniline
CID 126212525
1-[2-[(4-bromophenyl)methoxy]-5-methylphenyl]-N-methylmethanamine
CID 63323232
N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]octan-1-amine
CID 17055269
N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine
CID 17055191
3-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid
CID 17058270
N-[(5-chloro-2-ethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine
CID 6492066
(3S,5R)-N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 29186936
N-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]-4-methoxyaniline
CID 126118057

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1H-1,2,4-triazol-5-amine (CID 17057861) is N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1H-1,2,4-triazol-5-amine is Cc1ccc(COc2ccc(Br)cc2CNc2ncn[nH]2)cc1.
What is the InChIKey of N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is AEUOFPDRMLVXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4O/c1-12-2-4-13(5-3-12)10-23-16-7-6-15(18)8-14(16)9-19-17-20-11-21-22-17/h2-8,11H,9-10H2,1H3,(H2,19,20,21,22).
What are the key properties of N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1H-1,2,4-triazol-5-amine?
N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 373.25 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 17057861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).