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

C17H16ClFN4O2 — CID 4725518

IUPACN-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1,2,4-triazol-4-amine
SMILESCOc1cc(CNn2cnnc2)ccc1OCc1c(F)cccc1Cl
InChIInChI=1S/C17H16ClFN4O2/c1-24-17-7-12(8-22-23-10-20-21-11-23)5-6-16(17)25-9-13-14(18)3-2-4-15(13)19/h2-7,10-11,22H,8-9H2,1H3
InChIKeyPUBDXKPSWFVJDJ-UHFFFAOYSA-N
MW362.79 g/mol
LogP3.40
Rot. Bonds7

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

N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1,2,4-triazol-4-amine (PubChem CID 4725518) has the molecular formula C17H16ClFN4O2 and a molecular weight of 362.79 g/mol. Its IUPAC name is N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound NameN-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1,2,4-triazol-4-amine
PubChem CID4725518
Molecular FormulaC17H16ClFN4O2
Molecular Weight362.79 g/mol
Exact Mass362.09
IUPAC NameN-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1,2,4-triazol-4-amine
SMILESCOc1cc(CNn2cnnc2)ccc1OCc1c(F)cccc1Cl
InChIInChI=1S/C17H16ClFN4O2/c1-24-17-7-12(8-22-23-10-20-21-11-23)5-6-16(17)25-9-13-14(18)3-2-4-15(13)19/h2-7,10-11,22H,8-9H2,1H3
InChIKeyPUBDXKPSWFVJDJ-UHFFFAOYSA-N
XLogP3.40
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.79
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1,2,4-triazol-4-amine?
The IUPAC name of N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1,2,4-triazol-4-amine (CID 4725518) is N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1,2,4-triazol-4-amine?
The canonical SMILES for N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1,2,4-triazol-4-amine is COc1cc(CNn2cnnc2)ccc1OCc1c(F)cccc1Cl.
What is the InChIKey of N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1,2,4-triazol-4-amine?
The InChIKey is PUBDXKPSWFVJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN4O2/c1-24-17-7-12(8-22-23-10-20-21-11-23)5-6-16(17)25-9-13-14(18)3-2-4-15(13)19/h2-7,10-11,22H,8-9H2,1H3.
What are the key properties of N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1,2,4-triazol-4-amine?
N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1,2,4-triazol-4-amine has a molecular weight of 362.79 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 4725518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).