3-[4-(aminomethyl)cyclohexyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one

C11H17F3N4O — CID 102655315

IUPAC3-[4-(aminomethyl)cyclohexyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
SMILESNCC1CCC(c2n[nH]c(=O)n2CC(F)(F)F)CC1
InChIInChI=1S/C11H17F3N4O/c12-11(13,14)6-18-9(16-17-10(18)19)8-3-1-7(5-15)2-4-8/h7-8H,1-6,15H2,(H,17,19)
InChIKeyBSNHDCFJNOULOQ-UHFFFAOYSA-N
MW278.28 g/mol
LogP1.37
Rot. Bonds3

About 3-[4-(aminomethyl)cyclohexyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one

3-[4-(aminomethyl)cyclohexyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one (PubChem CID 102655315) has the molecular formula C11H17F3N4O and a molecular weight of 278.28 g/mol. Its IUPAC name is 3-[4-(aminomethyl)cyclohexyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[4-(aminomethyl)cyclohexyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
PubChem CID102655315
Molecular FormulaC11H17F3N4O
Molecular Weight278.28 g/mol
Exact Mass278.14
IUPAC Name3-[4-(aminomethyl)cyclohexyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
SMILESNCC1CCC(c2n[nH]c(=O)n2CC(F)(F)F)CC1
InChIInChI=1S/C11H17F3N4O/c12-11(13,14)6-18-9(16-17-10(18)19)8-3-1-7(5-15)2-4-8/h7-8H,1-6,15H2,(H,17,19)
InChIKeyBSNHDCFJNOULOQ-UHFFFAOYSA-N
XLogP1.37
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)cyclohexyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[4-(aminomethyl)cyclohexyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one (CID 102655315) is 3-[4-(aminomethyl)cyclohexyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[4-(aminomethyl)cyclohexyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[4-(aminomethyl)cyclohexyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one is NCC1CCC(c2n[nH]c(=O)n2CC(F)(F)F)CC1.
What is the InChIKey of 3-[4-(aminomethyl)cyclohexyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is BSNHDCFJNOULOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4O/c12-11(13,14)6-18-9(16-17-10(18)19)8-3-1-7(5-15)2-4-8/h7-8H,1-6,15H2,(H,17,19).
What are the key properties of 3-[4-(aminomethyl)cyclohexyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one?
3-[4-(aminomethyl)cyclohexyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 278.28 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)cyclohexyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102655315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).