N-(1H-1,2,4-triazol-5-ylmethyl)-6-(trifluoromethyl)quinazolin-4-amine

C12H9F3N6 — CID 167923280

IUPACN-(1H-1,2,4-triazol-5-ylmethyl)-6-(trifluoromethyl)quinazolin-4-amine
SMILESFC(F)(F)c1ccc2ncnc(NCc3ncn[nH]3)c2c1
InChIInChI=1S/C12H9F3N6/c13-12(14,15)7-1-2-9-8(3-7)11(19-5-17-9)16-4-10-18-6-20-21-10/h1-3,5-6H,4H2,(H,16,17,19)(H,18,20,21)
InChIKeyRLOIRFZETNIDQI-UHFFFAOYSA-N
MW294.24 g/mol
LogP2.38
Rot. Bonds3

About N-(1H-1,2,4-triazol-5-ylmethyl)-6-(trifluoromethyl)quinazolin-4-amine

N-(1H-1,2,4-triazol-5-ylmethyl)-6-(trifluoromethyl)quinazolin-4-amine (PubChem CID 167923280) has the molecular formula C12H9F3N6 and a molecular weight of 294.24 g/mol. Its IUPAC name is N-(1H-1,2,4-triazol-5-ylmethyl)-6-(trifluoromethyl)quinazolin-4-amine.

Molecular Properties

Compound NameN-(1H-1,2,4-triazol-5-ylmethyl)-6-(trifluoromethyl)quinazolin-4-amine
PubChem CID167923280
Molecular FormulaC12H9F3N6
Molecular Weight294.24 g/mol
Exact Mass294.08
IUPAC NameN-(1H-1,2,4-triazol-5-ylmethyl)-6-(trifluoromethyl)quinazolin-4-amine
SMILESFC(F)(F)c1ccc2ncnc(NCc3ncn[nH]3)c2c1
InChIInChI=1S/C12H9F3N6/c13-12(14,15)7-1-2-9-8(3-7)11(19-5-17-9)16-4-10-18-6-20-21-10/h1-3,5-6H,4H2,(H,16,17,19)(H,18,20,21)
InChIKeyRLOIRFZETNIDQI-UHFFFAOYSA-N
XLogP2.38
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1H-1,2,4-triazol-5-ylmethyl)-6-(trifluoromethyl)quinazolin-4-amine?
The IUPAC name of N-(1H-1,2,4-triazol-5-ylmethyl)-6-(trifluoromethyl)quinazolin-4-amine (CID 167923280) is N-(1H-1,2,4-triazol-5-ylmethyl)-6-(trifluoromethyl)quinazolin-4-amine.
What is the SMILES notation for N-(1H-1,2,4-triazol-5-ylmethyl)-6-(trifluoromethyl)quinazolin-4-amine?
The canonical SMILES for N-(1H-1,2,4-triazol-5-ylmethyl)-6-(trifluoromethyl)quinazolin-4-amine is FC(F)(F)c1ccc2ncnc(NCc3ncn[nH]3)c2c1.
What is the InChIKey of N-(1H-1,2,4-triazol-5-ylmethyl)-6-(trifluoromethyl)quinazolin-4-amine?
The InChIKey is RLOIRFZETNIDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N6/c13-12(14,15)7-1-2-9-8(3-7)11(19-5-17-9)16-4-10-18-6-20-21-10/h1-3,5-6H,4H2,(H,16,17,19)(H,18,20,21).
What are the key properties of N-(1H-1,2,4-triazol-5-ylmethyl)-6-(trifluoromethyl)quinazolin-4-amine?
N-(1H-1,2,4-triazol-5-ylmethyl)-6-(trifluoromethyl)quinazolin-4-amine has a molecular weight of 294.24 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-1,2,4-triazol-5-ylmethyl)-6-(trifluoromethyl)quinazolin-4-amine is sourced from PubChem (CID 167923280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).