N-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2,2,2-trifluoroethanamine

C12H19F3N4 — CID 115277868

IUPACN-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2,2,2-trifluoroethanamine
SMILESCn1nc(C2CCCCC2)nc1CNCC(F)(F)F
InChIInChI=1S/C12H19F3N4/c1-19-10(7-16-8-12(13,14)15)17-11(18-19)9-5-3-2-4-6-9/h9,16H,2-8H2,1H3
InChIKeyVTPXSCPJVDVMQT-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.51
Rot. Bonds4

About N-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2,2,2-trifluoroethanamine

N-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2,2,2-trifluoroethanamine (PubChem CID 115277868) has the molecular formula C12H19F3N4 and a molecular weight of 276.31 g/mol. Its IUPAC name is N-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2,2,2-trifluoroethanamine
PubChem CID115277868
Molecular FormulaC12H19F3N4
Molecular Weight276.31 g/mol
Exact Mass276.16
IUPAC NameN-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2,2,2-trifluoroethanamine
SMILESCn1nc(C2CCCCC2)nc1CNCC(F)(F)F
InChIInChI=1S/C12H19F3N4/c1-19-10(7-16-8-12(13,14)15)17-11(18-19)9-5-3-2-4-6-9/h9,16H,2-8H2,1H3
InChIKeyVTPXSCPJVDVMQT-UHFFFAOYSA-N
XLogP2.51
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2,2,2-trifluoroethanamine (CID 115277868) is N-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2,2,2-trifluoroethanamine is Cn1nc(C2CCCCC2)nc1CNCC(F)(F)F.
What is the InChIKey of N-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2,2,2-trifluoroethanamine?
The InChIKey is VTPXSCPJVDVMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4/c1-19-10(7-16-8-12(13,14)15)17-11(18-19)9-5-3-2-4-6-9/h9,16H,2-8H2,1H3.
What are the key properties of N-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2,2,2-trifluoroethanamine?
N-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2,2,2-trifluoroethanamine has a molecular weight of 276.31 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 115277868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).