2-methyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-amine

C6H9F3N4O — CID 103206966

IUPAC2-methyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-amine
SMILESCn1nc(COCC(F)(F)F)nc1N
InChIInChI=1S/C6H9F3N4O/c1-13-5(10)11-4(12-13)2-14-3-6(7,8)9/h2-3H2,1H3,(H2,10,11,12)
InChIKeyWNUCIGHAPBRVBI-UHFFFAOYSA-N
MW210.16 g/mol
LogP0.48
Rot. Bonds3

About 2-methyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-amine

2-methyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-amine (PubChem CID 103206966) has the molecular formula C6H9F3N4O and a molecular weight of 210.16 g/mol. Its IUPAC name is 2-methyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name2-methyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-amine
PubChem CID103206966
Molecular FormulaC6H9F3N4O
Molecular Weight210.16 g/mol
Exact Mass210.07
IUPAC Name2-methyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-amine
SMILESCn1nc(COCC(F)(F)F)nc1N
InChIInChI=1S/C6H9F3N4O/c1-13-5(10)11-4(12-13)2-14-3-6(7,8)9/h2-3H2,1H3,(H2,10,11,12)
InChIKeyWNUCIGHAPBRVBI-UHFFFAOYSA-N
XLogP0.48
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.16
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-amine?
The IUPAC name of 2-methyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-amine (CID 103206966) is 2-methyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 2-methyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 2-methyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-amine is Cn1nc(COCC(F)(F)F)nc1N.
What is the InChIKey of 2-methyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-amine?
The InChIKey is WNUCIGHAPBRVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N4O/c1-13-5(10)11-4(12-13)2-14-3-6(7,8)9/h2-3H2,1H3,(H2,10,11,12).
What are the key properties of 2-methyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-amine?
2-methyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-amine has a molecular weight of 210.16 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 103206966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).