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

C17H17FN4O2 — CID 4727186

IUPACN-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1,2,4-triazol-4-amine
SMILESCOc1cc(CNn2cnnc2)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C17H17FN4O2/c1-23-17-8-14(9-21-22-11-19-20-12-22)4-7-16(17)24-10-13-2-5-15(18)6-3-13/h2-8,11-12,21H,9-10H2,1H3
InChIKeyKYPINWJZSHJPEJ-UHFFFAOYSA-N
MW328.35 g/mol
LogP2.75
Rot. Bonds7

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

N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1,2,4-triazol-4-amine (PubChem CID 4727186) has the molecular formula C17H17FN4O2 and a molecular weight of 328.35 g/mol. Its IUPAC name is N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound NameN-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1,2,4-triazol-4-amine
PubChem CID4727186
Molecular FormulaC17H17FN4O2
Molecular Weight328.35 g/mol
Exact Mass328.13
IUPAC NameN-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1,2,4-triazol-4-amine
SMILESCOc1cc(CNn2cnnc2)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C17H17FN4O2/c1-23-17-8-14(9-21-22-11-19-20-12-22)4-7-16(17)24-10-13-2-5-15(18)6-3-13/h2-8,11-12,21H,9-10H2,1H3
InChIKeyKYPINWJZSHJPEJ-UHFFFAOYSA-N
XLogP2.75
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1,2,4-triazol-4-amine?
The IUPAC name of N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1,2,4-triazol-4-amine (CID 4727186) is N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1,2,4-triazol-4-amine?
The canonical SMILES for N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1,2,4-triazol-4-amine is COc1cc(CNn2cnnc2)ccc1OCc1ccc(F)cc1.
What is the InChIKey of N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1,2,4-triazol-4-amine?
The InChIKey is KYPINWJZSHJPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O2/c1-23-17-8-14(9-21-22-11-19-20-12-22)4-7-16(17)24-10-13-2-5-15(18)6-3-13/h2-8,11-12,21H,9-10H2,1H3.
What are the key properties of N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1,2,4-triazol-4-amine?
N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1,2,4-triazol-4-amine has a molecular weight of 328.35 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 4727186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).