N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine

C17H16BrFN4O2 — CID 66544389

IUPACN-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine
SMILESCOc1ccc(Br)c(CNc2ncn[nH]2)c1OCc1ccccc1F
InChIInChI=1S/C17H16BrFN4O2/c1-24-15-7-6-13(18)12(8-20-17-21-10-22-23-17)16(15)25-9-11-4-2-3-5-14(11)19/h2-7,10H,8-9H2,1H3,(H2,20,21,22,23)
InChIKeyFODNSTMQRFHYBA-UHFFFAOYSA-N
MW407.24 g/mol
LogP3.91
Rot. Bonds7

About N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine

N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine (PubChem CID 66544389) has the molecular formula C17H16BrFN4O2 and a molecular weight of 407.24 g/mol. Its IUPAC name is N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine
PubChem CID66544389
Molecular FormulaC17H16BrFN4O2
Molecular Weight407.24 g/mol
Exact Mass406.04
IUPAC NameN-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine
SMILESCOc1ccc(Br)c(CNc2ncn[nH]2)c1OCc1ccccc1F
InChIInChI=1S/C17H16BrFN4O2/c1-24-15-7-6-13(18)12(8-20-17-21-10-22-23-17)16(15)25-9-11-4-2-3-5-14(11)19/h2-7,10H,8-9H2,1H3,(H2,20,21,22,23)
InChIKeyFODNSTMQRFHYBA-UHFFFAOYSA-N
XLogP3.91
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.24
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine with MolForge

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Related Compounds

N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]butan-2-amine
CID 66536432
N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2,4-dichloroaniline
CID 66543876
N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-pyridin-2-ylmethanamine
CID 66536383
2-(1H-benzimidazol-2-yl)-N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 66538456
4-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]butan-1-ol
CID 66536445
N-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine
CID 66535982
4-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 66544429
N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-1-amine
CID 66535840
4-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 66544243
N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 66538604
N-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-methyltetrazol-5-amine
CID 66543863
4-[2-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide
CID 66536443

Frequently Asked Questions

What is the IUPAC name of N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine (CID 66544389) is N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine is COc1ccc(Br)c(CNc2ncn[nH]2)c1OCc1ccccc1F.
What is the InChIKey of N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is FODNSTMQRFHYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN4O2/c1-24-15-7-6-13(18)12(8-20-17-21-10-22-23-17)16(15)25-9-11-4-2-3-5-14(11)19/h2-7,10H,8-9H2,1H3,(H2,20,21,22,23).
What are the key properties of N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine?
N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 407.24 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 66544389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).