3-[2-(5-amino-1-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1,1,1-trifluoropropan-2-ol

C10H16F3N5O — CID 136541311

IUPAC3-[2-(5-amino-1-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1,1,1-trifluoropropan-2-ol
SMILESCn1nc(C2CCCN2CC(O)C(F)(F)F)nc1N
InChIInChI=1S/C10H16F3N5O/c1-17-9(14)15-8(16-17)6-3-2-4-18(6)5-7(19)10(11,12)13/h6-7,19H,2-5H2,1H3,(H2,14,15,16)
InChIKeyBNZZHNBHHDOBIK-UHFFFAOYSA-N
MW279.27 g/mol
LogP0.46
Rot. Bonds3

About 3-[2-(5-amino-1-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1,1,1-trifluoropropan-2-ol

3-[2-(5-amino-1-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 136541311) has the molecular formula C10H16F3N5O and a molecular weight of 279.27 g/mol. Its IUPAC name is 3-[2-(5-amino-1-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[2-(5-amino-1-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1,1,1-trifluoropropan-2-ol
PubChem CID136541311
Molecular FormulaC10H16F3N5O
Molecular Weight279.27 g/mol
Exact Mass279.13
IUPAC Name3-[2-(5-amino-1-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1,1,1-trifluoropropan-2-ol
SMILESCn1nc(C2CCCN2CC(O)C(F)(F)F)nc1N
InChIInChI=1S/C10H16F3N5O/c1-17-9(14)15-8(16-17)6-3-2-4-18(6)5-7(19)10(11,12)13/h6-7,19H,2-5H2,1H3,(H2,14,15,16)
InChIKeyBNZZHNBHHDOBIK-UHFFFAOYSA-N
XLogP0.46
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1,1,1-trifluoro-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-2-ol
CID 86792706
2-Methyl-1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide
CID 119153970
2-Methyl-1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
CID 119153971
1-Ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
CID 119153975
2-Methyl-1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide
CID 119154621
2-Methyl-1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
CID 119154622
1-Ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
CID 119154626
(3R,5S)-5-[3-pentyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-3-ol
CID 131930226
1,1,1-Trifluoro-3-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-2-ol
CID 136531537
4-(3,5-Diethyl-1,2,4-triazol-1-yl)pyrrolidin-3-ol
CID 65702575
2-[3-(2-methoxyethyl)-5-(1-pyrrolidin-1-ylpropyl)-1H-1,2,4-triazol-1-yl]ethanol
CID 72841087
2-[3-(2-methoxyethyl)-5-[(1S)-1-pyrrolidin-1-ylpropyl]-1,2,4-triazol-1-yl]ethanol
CID 97434011

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-amino-1-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[2-(5-amino-1-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1,1,1-trifluoropropan-2-ol (CID 136541311) is 3-[2-(5-amino-1-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[2-(5-amino-1-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[2-(5-amino-1-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1,1,1-trifluoropropan-2-ol is Cn1nc(C2CCCN2CC(O)C(F)(F)F)nc1N.
What is the InChIKey of 3-[2-(5-amino-1-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is BNZZHNBHHDOBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N5O/c1-17-9(14)15-8(16-17)6-3-2-4-18(6)5-7(19)10(11,12)13/h6-7,19H,2-5H2,1H3,(H2,14,15,16).
What are the key properties of 3-[2-(5-amino-1-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1,1,1-trifluoropropan-2-ol?
3-[2-(5-amino-1-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 279.27 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-amino-1-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 136541311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).