3-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dimethylbenzene-1,3-diamine

C16H15F2N5 — CID 134589842

IUPAC3-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dimethylbenzene-1,3-diamine
SMILESCc1cc(N)cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)c1C
InChIInChI=1S/C16H15F2N5/c1-9-3-13(19)7-15(10(9)2)21-16-20-8-23(22-16)14-5-11(17)4-12(18)6-14/h3-8H,19H2,1-2H3,(H,21,22)
InChIKeyNXULJWQSFZKJKJ-UHFFFAOYSA-N
MW315.33 g/mol
LogP3.49
Rot. Bonds3

About 3-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dimethylbenzene-1,3-diamine

3-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dimethylbenzene-1,3-diamine (PubChem CID 134589842) has the molecular formula C16H15F2N5 and a molecular weight of 315.33 g/mol. Its IUPAC name is 3-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dimethylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dimethylbenzene-1,3-diamine
PubChem CID134589842
Molecular FormulaC16H15F2N5
Molecular Weight315.33 g/mol
Exact Mass315.13
IUPAC Name3-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dimethylbenzene-1,3-diamine
SMILESCc1cc(N)cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)c1C
InChIInChI=1S/C16H15F2N5/c1-9-3-13(19)7-15(10(9)2)21-16-20-8-23(22-16)14-5-11(17)4-12(18)6-14/h3-8H,19H2,1-2H3,(H,21,22)
InChIKeyNXULJWQSFZKJKJ-UHFFFAOYSA-N
XLogP3.49
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dimethylbenzene-1,3-diamine?
The IUPAC name of 3-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dimethylbenzene-1,3-diamine (CID 134589842) is 3-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dimethylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dimethylbenzene-1,3-diamine?
The canonical SMILES for 3-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dimethylbenzene-1,3-diamine is Cc1cc(N)cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)c1C.
What is the InChIKey of 3-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dimethylbenzene-1,3-diamine?
The InChIKey is NXULJWQSFZKJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N5/c1-9-3-13(19)7-15(10(9)2)21-16-20-8-23(22-16)14-5-11(17)4-12(18)6-14/h3-8H,19H2,1-2H3,(H,21,22).
What are the key properties of 3-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dimethylbenzene-1,3-diamine?
3-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dimethylbenzene-1,3-diamine has a molecular weight of 315.33 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dimethylbenzene-1,3-diamine is sourced from PubChem (CID 134589842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).