3-[3-(aminomethyl)-1,2,4-triazol-1-yl]-1,1,1-trifluoropropan-2-ol

C6H9F3N4O — CID 63899471

IUPAC3-[3-(aminomethyl)-1,2,4-triazol-1-yl]-1,1,1-trifluoropropan-2-ol
SMILESNCc1ncn(CC(O)C(F)(F)F)n1
InChIInChI=1S/C6H9F3N4O/c7-6(8,9)4(14)2-13-3-11-5(1-10)12-13/h3-4,14H,1-2,10H2
InChIKeyBPRCAOQJHXJGPL-UHFFFAOYSA-N
MW210.16 g/mol
LogP-0.34
Rot. Bonds3

About 3-[3-(aminomethyl)-1,2,4-triazol-1-yl]-1,1,1-trifluoropropan-2-ol

3-[3-(aminomethyl)-1,2,4-triazol-1-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 63899471) has the molecular formula C6H9F3N4O and a molecular weight of 210.16 g/mol. Its IUPAC name is 3-[3-(aminomethyl)-1,2,4-triazol-1-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[3-(aminomethyl)-1,2,4-triazol-1-yl]-1,1,1-trifluoropropan-2-ol
PubChem CID63899471
Molecular FormulaC6H9F3N4O
Molecular Weight210.16 g/mol
Exact Mass210.07
IUPAC Name3-[3-(aminomethyl)-1,2,4-triazol-1-yl]-1,1,1-trifluoropropan-2-ol
SMILESNCc1ncn(CC(O)C(F)(F)F)n1
InChIInChI=1S/C6H9F3N4O/c7-6(8,9)4(14)2-13-3-11-5(1-10)12-13/h3-4,14H,1-2,10H2
InChIKeyBPRCAOQJHXJGPL-UHFFFAOYSA-N
XLogP-0.34
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.16
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(aminomethyl)-1,2,4-triazol-1-yl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[3-(aminomethyl)-1,2,4-triazol-1-yl]-1,1,1-trifluoropropan-2-ol (CID 63899471) is 3-[3-(aminomethyl)-1,2,4-triazol-1-yl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[3-(aminomethyl)-1,2,4-triazol-1-yl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[3-(aminomethyl)-1,2,4-triazol-1-yl]-1,1,1-trifluoropropan-2-ol is NCc1ncn(CC(O)C(F)(F)F)n1.
What is the InChIKey of 3-[3-(aminomethyl)-1,2,4-triazol-1-yl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is BPRCAOQJHXJGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N4O/c7-6(8,9)4(14)2-13-3-11-5(1-10)12-13/h3-4,14H,1-2,10H2.
What are the key properties of 3-[3-(aminomethyl)-1,2,4-triazol-1-yl]-1,1,1-trifluoropropan-2-ol?
3-[3-(aminomethyl)-1,2,4-triazol-1-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 210.16 g/mol, XLogP of -0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(aminomethyl)-1,2,4-triazol-1-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 63899471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).