2-[1-[(3-ethyl-5-methyltriazol-4-yl)methyl]pyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidine

C15H19F3N6 — CID 136564175

IUPAC2-[1-[(3-ethyl-5-methyltriazol-4-yl)methyl]pyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidine
SMILESCCn1nnc(C)c1CN1CCC(c2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C15H19F3N6/c1-3-24-12(10(2)21-22-24)9-23-7-5-11(8-23)14-19-6-4-13(20-14)15(16,17)18/h4,6,11H,3,5,7-9H2,1-2H3
InChIKeyKLUKPVBULPEBOJ-UHFFFAOYSA-N
MW340.35 g/mol
LogP2.40
Rot. Bonds4

About 2-[1-[(3-ethyl-5-methyltriazol-4-yl)methyl]pyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidine

2-[1-[(3-ethyl-5-methyltriazol-4-yl)methyl]pyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidine (PubChem CID 136564175) has the molecular formula C15H19F3N6 and a molecular weight of 340.35 g/mol. Its IUPAC name is 2-[1-[(3-ethyl-5-methyltriazol-4-yl)methyl]pyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[1-[(3-ethyl-5-methyltriazol-4-yl)methyl]pyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidine
PubChem CID136564175
Molecular FormulaC15H19F3N6
Molecular Weight340.35 g/mol
Exact Mass340.16
IUPAC Name2-[1-[(3-ethyl-5-methyltriazol-4-yl)methyl]pyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidine
SMILESCCn1nnc(C)c1CN1CCC(c2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C15H19F3N6/c1-3-24-12(10(2)21-22-24)9-23-7-5-11(8-23)14-19-6-4-13(20-14)15(16,17)18/h4,6,11H,3,5,7-9H2,1-2H3
InChIKeyKLUKPVBULPEBOJ-UHFFFAOYSA-N
XLogP2.40
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-ethyl-5-methyltriazol-4-yl)methyl]pyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[1-[(3-ethyl-5-methyltriazol-4-yl)methyl]pyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidine (CID 136564175) is 2-[1-[(3-ethyl-5-methyltriazol-4-yl)methyl]pyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[1-[(3-ethyl-5-methyltriazol-4-yl)methyl]pyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[1-[(3-ethyl-5-methyltriazol-4-yl)methyl]pyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidine is CCn1nnc(C)c1CN1CCC(c2nccc(C(F)(F)F)n2)C1.
What is the InChIKey of 2-[1-[(3-ethyl-5-methyltriazol-4-yl)methyl]pyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidine?
The InChIKey is KLUKPVBULPEBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N6/c1-3-24-12(10(2)21-22-24)9-23-7-5-11(8-23)14-19-6-4-13(20-14)15(16,17)18/h4,6,11H,3,5,7-9H2,1-2H3.
What are the key properties of 2-[1-[(3-ethyl-5-methyltriazol-4-yl)methyl]pyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidine?
2-[1-[(3-ethyl-5-methyltriazol-4-yl)methyl]pyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidine has a molecular weight of 340.35 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-ethyl-5-methyltriazol-4-yl)methyl]pyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 136564175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).