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

C16H12F4N6 — CID 118632580

IUPAC3-N-[3-fluoro-4-(4-methanimidoylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILES[H]/N=C/c1ccc(-c2c(F)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1
InChIInChI=1S/C16H12F4N6/c17-12-6-10(23-15-24-14(22)25-26-15)5-11(16(18,19)20)13(12)9-3-1-8(7-21)2-4-9/h1-7,21H,(H4,22,23,24,25,26)/b21-7+
InChIKeyVLJYPRZEIUUWLV-QPSGOUHRSA-N
MW364.31 g/mol
LogP3.95
Rot. Bonds4

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

3-N-[3-fluoro-4-(4-methanimidoylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 118632580) has the molecular formula C16H12F4N6 and a molecular weight of 364.31 g/mol. Its IUPAC name is 3-N-[3-fluoro-4-(4-methanimidoylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[3-fluoro-4-(4-methanimidoylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID118632580
Molecular FormulaC16H12F4N6
Molecular Weight364.31 g/mol
Exact Mass364.11
IUPAC Name3-N-[3-fluoro-4-(4-methanimidoylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILES[H]/N=C/c1ccc(-c2c(F)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1
InChIInChI=1S/C16H12F4N6/c17-12-6-10(23-15-24-14(22)25-26-15)5-11(16(18,19)20)13(12)9-3-1-8(7-21)2-4-9/h1-7,21H,(H4,22,23,24,25,26)/b21-7+
InChIKeyVLJYPRZEIUUWLV-QPSGOUHRSA-N
XLogP3.95
TPSA103.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-N-[3-fluoro-4-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118632506
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzenesulfonamide
CID 118632576
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzenesulfinate
CID 118632574
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N-methylbenzenesulfonamide
CID 85470227
3-N-[3-chloro-4-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 141413826
3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzenesulfonic acid
CID 141413835
3-N-[3-chloro-4-pyridin-4-yl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 141410982
3-N-[4-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118632483
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]benzenesulfonic acid
CID 118624843
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-2-fluorobenzoic acid
CID 90391240
3-N-[3-chloro-4-(4-cyclopropylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118625103
3-N-[4-chloro-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 72714706

Frequently Asked Questions

What is the IUPAC name of 3-N-[3-fluoro-4-(4-methanimidoylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[3-fluoro-4-(4-methanimidoylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (CID 118632580) is 3-N-[3-fluoro-4-(4-methanimidoylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[3-fluoro-4-(4-methanimidoylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[3-fluoro-4-(4-methanimidoylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is [H]/N=C/c1ccc(-c2c(F)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1.
What is the InChIKey of 3-N-[3-fluoro-4-(4-methanimidoylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is VLJYPRZEIUUWLV-QPSGOUHRSA-N. The full InChI is InChI=1S/C16H12F4N6/c17-12-6-10(23-15-24-14(22)25-26-15)5-11(16(18,19)20)13(12)9-3-1-8(7-21)2-4-9/h1-7,21H,(H4,22,23,24,25,26)/b21-7+.
What are the key properties of 3-N-[3-fluoro-4-(4-methanimidoylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[3-fluoro-4-(4-methanimidoylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 364.31 g/mol, XLogP of 3.95, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-fluoro-4-(4-methanimidoylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 118632580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).