(3S)-1-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidin-3-ol

C11H17F3N4O — CID 164631179

IUPAC(3S)-1-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidin-3-ol
SMILESCCn1c(C)nnc1CN1CC[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C11H17F3N4O/c1-3-18-8(2)15-16-9(18)6-17-5-4-10(19,7-17)11(12,13)14/h19H,3-7H2,1-2H3/t10-/m0/s1
InChIKeyHVOIWGFUOKJEEJ-JTQLQIEISA-N
MW278.28 g/mol
LogP1.11
Rot. Bonds3

About (3S)-1-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidin-3-ol

(3S)-1-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidin-3-ol (PubChem CID 164631179) has the molecular formula C11H17F3N4O and a molecular weight of 278.28 g/mol. Its IUPAC name is (3S)-1-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidin-3-ol
PubChem CID164631179
Molecular FormulaC11H17F3N4O
Molecular Weight278.28 g/mol
Exact Mass278.14
IUPAC Name(3S)-1-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidin-3-ol
SMILESCCn1c(C)nnc1CN1CC[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C11H17F3N4O/c1-3-18-8(2)15-16-9(18)6-17-5-4-10(19,7-17)11(12,13)14/h19H,3-7H2,1-2H3/t10-/m0/s1
InChIKeyHVOIWGFUOKJEEJ-JTQLQIEISA-N
XLogP1.11
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidin-3-ol (CID 164631179) is (3S)-1-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidin-3-ol is CCn1c(C)nnc1CN1CC[C@@](O)(C(F)(F)F)C1.
What is the InChIKey of (3S)-1-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidin-3-ol?
The InChIKey is HVOIWGFUOKJEEJ-JTQLQIEISA-N. The full InChI is InChI=1S/C11H17F3N4O/c1-3-18-8(2)15-16-9(18)6-17-5-4-10(19,7-17)11(12,13)14/h19H,3-7H2,1-2H3/t10-/m0/s1.
What are the key properties of (3S)-1-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidin-3-ol?
(3S)-1-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidin-3-ol has a molecular weight of 278.28 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidin-3-ol is sourced from PubChem (CID 164631179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).