N-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-amine;methane

C21H23F3N6 — CID 158343171

IUPACN-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-amine;methane
SMILESC.FC(F)(F)c1ccccc1-c1nc2c(c(Nc3n[nH]c(C4CC4)n3)n1)CCCC2
InChIInChI=1S/C20H19F3N6.CH4/c21-20(22,23)14-7-3-1-5-12(14)17-24-15-8-4-2-6-13(15)18(25-17)27-19-26-16(28-29-19)11-9-10-11;/h1,3,5,7,11H,2,4,6,8-10H2,(H2,24,25,26,27,28,29);1H4
InChIKeyGRKBWIXIDQLJSL-UHFFFAOYSA-N
MW416.45 g/mol
LogP5.42
Rot. Bonds4

About N-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-amine;methane

N-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-amine;methane (PubChem CID 158343171) has the molecular formula C21H23F3N6 and a molecular weight of 416.45 g/mol. Its IUPAC name is N-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-amine;methane.

Molecular Properties

Compound NameN-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-amine;methane
PubChem CID158343171
Molecular FormulaC21H23F3N6
Molecular Weight416.45 g/mol
Exact Mass416.19
IUPAC NameN-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-amine;methane
SMILESC.FC(F)(F)c1ccccc1-c1nc2c(c(Nc3n[nH]c(C4CC4)n3)n1)CCCC2
InChIInChI=1S/C20H19F3N6.CH4/c21-20(22,23)14-7-3-1-5-12(14)17-24-15-8-4-2-6-13(15)18(25-17)27-19-26-16(28-29-19)11-9-10-11;/h1,3,5,7,11H,2,4,6,8-10H2,(H2,24,25,26,27,28,29);1H4
InChIKeyGRKBWIXIDQLJSL-UHFFFAOYSA-N
XLogP5.42
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.45
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-amine;methane?
The IUPAC name of N-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-amine;methane (CID 158343171) is N-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-amine;methane.
What is the SMILES notation for N-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-amine;methane?
The canonical SMILES for N-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-amine;methane is C.FC(F)(F)c1ccccc1-c1nc2c(c(Nc3n[nH]c(C4CC4)n3)n1)CCCC2.
What is the InChIKey of N-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-amine;methane?
The InChIKey is GRKBWIXIDQLJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6.CH4/c21-20(22,23)14-7-3-1-5-12(14)17-24-15-8-4-2-6-13(15)18(25-17)27-19-26-16(28-29-19)11-9-10-11;/h1,3,5,7,11H,2,4,6,8-10H2,(H2,24,25,26,27,28,29);1H4.
What are the key properties of N-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-amine;methane?
N-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-amine;methane has a molecular weight of 416.45 g/mol, XLogP of 5.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-amine;methane is sourced from PubChem (CID 158343171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).