3-N-[3-fluoro-4-naphthalen-2-yl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine

C19H13F4N5 — CID 118632512

IUPAC3-N-[3-fluoro-4-naphthalen-2-yl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(F)c(-c3ccc4ccccc4c3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C19H13F4N5/c20-15-9-13(25-18-26-17(24)27-28-18)8-14(19(21,22)23)16(15)12-6-5-10-3-1-2-4-11(10)7-12/h1-9H,(H4,24,25,26,27,28)
InChIKeyPVCFECYUPJJQQL-UHFFFAOYSA-N
MW387.34 g/mol
LogP5.11
Rot. Bonds3

About 3-N-[3-fluoro-4-naphthalen-2-yl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine

3-N-[3-fluoro-4-naphthalen-2-yl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 118632512) has the molecular formula C19H13F4N5 and a molecular weight of 387.34 g/mol. Its IUPAC name is 3-N-[3-fluoro-4-naphthalen-2-yl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[3-fluoro-4-naphthalen-2-yl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID118632512
Molecular FormulaC19H13F4N5
Molecular Weight387.34 g/mol
Exact Mass387.11
IUPAC Name3-N-[3-fluoro-4-naphthalen-2-yl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(F)c(-c3ccc4ccccc4c3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C19H13F4N5/c20-15-9-13(25-18-26-17(24)27-28-18)8-14(19(21,22)23)16(15)12-6-5-10-3-1-2-4-11(10)7-12/h1-9H,(H4,24,25,26,27,28)
InChIKeyPVCFECYUPJJQQL-UHFFFAOYSA-N
XLogP5.11
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.34
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-N-[3-fluoro-4-naphthalen-2-yl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[3-fluoro-4-naphthalen-2-yl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (CID 118632512) is 3-N-[3-fluoro-4-naphthalen-2-yl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[3-fluoro-4-naphthalen-2-yl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[3-fluoro-4-naphthalen-2-yl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2cc(F)c(-c3ccc4ccccc4c3)c(C(F)(F)F)c2)n[nH]1.
What is the InChIKey of 3-N-[3-fluoro-4-naphthalen-2-yl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is PVCFECYUPJJQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F4N5/c20-15-9-13(25-18-26-17(24)27-28-18)8-14(19(21,22)23)16(15)12-6-5-10-3-1-2-4-11(10)7-12/h1-9H,(H4,24,25,26,27,28).
What are the key properties of 3-N-[3-fluoro-4-naphthalen-2-yl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[3-fluoro-4-naphthalen-2-yl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 387.34 g/mol, XLogP of 5.11, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-fluoro-4-naphthalen-2-yl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 118632512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).