5-(4-aminophenyl)-N-propan-2-yl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine

C18H18F3N5O — CID 163216385

IUPAC5-(4-aminophenyl)-N-propan-2-yl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine
SMILESCC(C)Nc1nc(-c2ccc(N)cc2)nn1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H18F3N5O/c1-11(2)23-17-24-16(12-3-5-13(22)6-4-12)25-26(17)14-7-9-15(10-8-14)27-18(19,20)21/h3-11H,22H2,1-2H3,(H,23,24,25)
InChIKeyBIUWKAHNFFAIHS-UHFFFAOYSA-N
MW377.37 g/mol
LogP4.24
Rot. Bonds5

About 5-(4-aminophenyl)-N-propan-2-yl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine

5-(4-aminophenyl)-N-propan-2-yl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine (PubChem CID 163216385) has the molecular formula C18H18F3N5O and a molecular weight of 377.37 g/mol. Its IUPAC name is 5-(4-aminophenyl)-N-propan-2-yl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(4-aminophenyl)-N-propan-2-yl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine
PubChem CID163216385
Molecular FormulaC18H18F3N5O
Molecular Weight377.37 g/mol
Exact Mass377.15
IUPAC Name5-(4-aminophenyl)-N-propan-2-yl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine
SMILESCC(C)Nc1nc(-c2ccc(N)cc2)nn1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H18F3N5O/c1-11(2)23-17-24-16(12-3-5-13(22)6-4-12)25-26(17)14-7-9-15(10-8-14)27-18(19,20)21/h3-11H,22H2,1-2H3,(H,23,24,25)
InChIKeyBIUWKAHNFFAIHS-UHFFFAOYSA-N
XLogP4.24
TPSA77.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(4-methylphenyl)-N-propan-2-yl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine
CID 167211731
5-(4-aminophenyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine
CID 155586796
5-bromo-N-pentan-3-yl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine
CID 155586758
[4-[5-(2-ethoxyethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
CID 167212236
1-[[4-[5-(ethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylamino]-3-(2-propan-2-ylphenyl)thiourea
CID 167212215
1-[[4-[5-amino-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylamino]-3-(2-propan-2-ylphenyl)thiourea
CID 167211720
2,2-difluoro-N-[5-[4-[[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamoylamino]phenyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]acetamide
CID 165152805
N-[5-[4-[[2-[(2-propan-2-ylphenyl)carbamothioyl]hydrazinyl]methyl]phenyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclopropanecarboxamide
CID 167211442
1-[[4-[5-(cyclopropylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylamino]-3-(2-propan-2-ylphenyl)thiourea
CID 167212044
N-[5-[4-[[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamoylamino]phenyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclopropanecarboxamide
CID 161369300
2-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 62202664
1-[[4-[5-(2-ethoxyethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylamino]-3-(2-propan-2-ylphenyl)thiourea
CID 167211404

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminophenyl)-N-propan-2-yl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine?
The IUPAC name of 5-(4-aminophenyl)-N-propan-2-yl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine (CID 163216385) is 5-(4-aminophenyl)-N-propan-2-yl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(4-aminophenyl)-N-propan-2-yl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(4-aminophenyl)-N-propan-2-yl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine is CC(C)Nc1nc(-c2ccc(N)cc2)nn1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-(4-aminophenyl)-N-propan-2-yl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine?
The InChIKey is BIUWKAHNFFAIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O/c1-11(2)23-17-24-16(12-3-5-13(22)6-4-12)25-26(17)14-7-9-15(10-8-14)27-18(19,20)21/h3-11H,22H2,1-2H3,(H,23,24,25).
What are the key properties of 5-(4-aminophenyl)-N-propan-2-yl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine?
5-(4-aminophenyl)-N-propan-2-yl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine has a molecular weight of 377.37 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminophenyl)-N-propan-2-yl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 163216385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).