3-N-[[2-chloro-6-(2,4-difluorophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine

C15H12ClF2N5O — CID 155523060

IUPAC3-N-[[2-chloro-6-(2,4-difluorophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCc2c(Cl)cccc2Oc2ccc(F)cc2F)n[nH]1
InChIInChI=1S/C15H12ClF2N5O/c16-10-2-1-3-12(24-13-5-4-8(17)6-11(13)18)9(10)7-20-15-21-14(19)22-23-15/h1-6H,7H2,(H4,19,20,21,22,23)
InChIKeyJCIIGFSBSSJVES-UHFFFAOYSA-N
MW351.74 g/mol
LogP3.72
Rot. Bonds5

About 3-N-[[2-chloro-6-(2,4-difluorophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine

3-N-[[2-chloro-6-(2,4-difluorophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 155523060) has the molecular formula C15H12ClF2N5O and a molecular weight of 351.74 g/mol. Its IUPAC name is 3-N-[[2-chloro-6-(2,4-difluorophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[[2-chloro-6-(2,4-difluorophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID155523060
Molecular FormulaC15H12ClF2N5O
Molecular Weight351.74 g/mol
Exact Mass351.07
IUPAC Name3-N-[[2-chloro-6-(2,4-difluorophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCc2c(Cl)cccc2Oc2ccc(F)cc2F)n[nH]1
InChIInChI=1S/C15H12ClF2N5O/c16-10-2-1-3-12(24-13-5-4-8(17)6-11(13)18)9(10)7-20-15-21-14(19)22-23-15/h1-6H,7H2,(H4,19,20,21,22,23)
InChIKeyJCIIGFSBSSJVES-UHFFFAOYSA-N
XLogP3.72
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.74
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-N-[[2-chloro-6-(2,4-difluorophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[[2-chloro-6-(2,4-difluorophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine (CID 155523060) is 3-N-[[2-chloro-6-(2,4-difluorophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[[2-chloro-6-(2,4-difluorophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[[2-chloro-6-(2,4-difluorophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine is Nc1nc(NCc2c(Cl)cccc2Oc2ccc(F)cc2F)n[nH]1.
What is the InChIKey of 3-N-[[2-chloro-6-(2,4-difluorophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is JCIIGFSBSSJVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF2N5O/c16-10-2-1-3-12(24-13-5-4-8(17)6-11(13)18)9(10)7-20-15-21-14(19)22-23-15/h1-6H,7H2,(H4,19,20,21,22,23).
What are the key properties of 3-N-[[2-chloro-6-(2,4-difluorophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[[2-chloro-6-(2,4-difluorophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 351.74 g/mol, XLogP of 3.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[[2-chloro-6-(2,4-difluorophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 155523060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).