N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine

C18H23F3N6 — CID 131914488

IUPACN-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine
SMILESFC(F)(F)c1nc(NCc2nncn2C2CCCCC2)nc2c1CCCC2
InChIInChI=1S/C18H23F3N6/c19-18(20,21)16-13-8-4-5-9-14(13)24-17(25-16)22-10-15-26-23-11-27(15)12-6-2-1-3-7-12/h11-12H,1-10H2,(H,22,24,25)
InChIKeyUBLWFZNYADPEJU-UHFFFAOYSA-N
MW380.42 g/mol
LogP4.08
Rot. Bonds4

About N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine

N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine (PubChem CID 131914488) has the molecular formula C18H23F3N6 and a molecular weight of 380.42 g/mol. Its IUPAC name is N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine.

Molecular Properties

Compound NameN-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine
PubChem CID131914488
Molecular FormulaC18H23F3N6
Molecular Weight380.42 g/mol
Exact Mass380.19
IUPAC NameN-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine
SMILESFC(F)(F)c1nc(NCc2nncn2C2CCCCC2)nc2c1CCCC2
InChIInChI=1S/C18H23F3N6/c19-18(20,21)16-13-8-4-5-9-14(13)24-17(25-16)22-10-15-26-23-11-27(15)12-6-2-1-3-7-12/h11-12H,1-10H2,(H,22,24,25)
InChIKeyUBLWFZNYADPEJU-UHFFFAOYSA-N
XLogP4.08
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine?
The IUPAC name of N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine (CID 131914488) is N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine.
What is the SMILES notation for N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine?
The canonical SMILES for N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine is FC(F)(F)c1nc(NCc2nncn2C2CCCCC2)nc2c1CCCC2.
What is the InChIKey of N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine?
The InChIKey is UBLWFZNYADPEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N6/c19-18(20,21)16-13-8-4-5-9-14(13)24-17(25-16)22-10-15-26-23-11-27(15)12-6-2-1-3-7-12/h11-12H,1-10H2,(H,22,24,25).
What are the key properties of N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine?
N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine has a molecular weight of 380.42 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine is sourced from PubChem (CID 131914488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).