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

C24H22F2N4O2S — CID 1017301

IUPACN-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCOc1cccc(CNn2cnnc2SCc2ccc(F)cc2)c1OCc1ccccc1F
InChIInChI=1S/C24H22F2N4O2S/c1-31-22-8-4-6-18(23(22)32-14-19-5-2-3-7-21(19)26)13-28-30-16-27-29-24(30)33-15-17-9-11-20(25)12-10-17/h2-12,16,28H,13-15H2,1H3
InChIKeyJDMVZUYSZDYFKU-UHFFFAOYSA-N
MW468.53 g/mol
LogP5.18
Rot. Bonds10

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

N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 1017301) has the molecular formula C24H22F2N4O2S and a molecular weight of 468.53 g/mol. Its IUPAC name is N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound NameN-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID1017301
Molecular FormulaC24H22F2N4O2S
Molecular Weight468.53 g/mol
Exact Mass468.14
IUPAC NameN-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCOc1cccc(CNn2cnnc2SCc2ccc(F)cc2)c1OCc1ccccc1F
InChIInChI=1S/C24H22F2N4O2S/c1-31-22-8-4-6-18(23(22)32-14-19-5-2-3-7-21(19)26)13-28-30-16-27-29-24(30)33-15-17-9-11-20(25)12-10-17/h2-12,16,28H,13-15H2,1H3
InChIKeyJDMVZUYSZDYFKU-UHFFFAOYSA-N
XLogP5.18
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.53
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 1017301) is N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is COc1cccc(CNn2cnnc2SCc2ccc(F)cc2)c1OCc1ccccc1F.
What is the InChIKey of N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is JDMVZUYSZDYFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4O2S/c1-31-22-8-4-6-18(23(22)32-14-19-5-2-3-7-21(19)26)13-28-30-16-27-29-24(30)33-15-17-9-11-20(25)12-10-17/h2-12,16,28H,13-15H2,1H3.
What are the key properties of N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 468.53 g/mol, XLogP of 5.18, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 1017301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).