2,5-dimethyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-triazole-3-carboxamide

C12H18F3N5O — CID 100614695

IUPAC2,5-dimethyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NC[C@H]2CCN(CC(F)(F)F)C2)n(C)n1
InChIInChI=1S/C12H18F3N5O/c1-8-17-10(19(2)18-8)11(21)16-5-9-3-4-20(6-9)7-12(13,14)15/h9H,3-7H2,1-2H3,(H,16,21)/t9-/m1/s1
InChIKeyMCHDMYZYFQIJGJ-SECBINFHSA-N
MW305.30 g/mol
LogP0.74
Rot. Bonds4

About 2,5-dimethyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-triazole-3-carboxamide

2,5-dimethyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-triazole-3-carboxamide (PubChem CID 100614695) has the molecular formula C12H18F3N5O and a molecular weight of 305.30 g/mol. Its IUPAC name is 2,5-dimethyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name2,5-dimethyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-triazole-3-carboxamide
PubChem CID100614695
Molecular FormulaC12H18F3N5O
Molecular Weight305.30 g/mol
Exact Mass305.15
IUPAC Name2,5-dimethyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NC[C@H]2CCN(CC(F)(F)F)C2)n(C)n1
InChIInChI=1S/C12H18F3N5O/c1-8-17-10(19(2)18-8)11(21)16-5-9-3-4-20(6-9)7-12(13,14)15/h9H,3-7H2,1-2H3,(H,16,21)/t9-/m1/s1
InChIKeyMCHDMYZYFQIJGJ-SECBINFHSA-N
XLogP0.74
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 2,5-dimethyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-triazole-3-carboxamide (CID 100614695) is 2,5-dimethyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 2,5-dimethyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 2,5-dimethyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-triazole-3-carboxamide is Cc1nc(C(=O)NC[C@H]2CCN(CC(F)(F)F)C2)n(C)n1.
What is the InChIKey of 2,5-dimethyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is MCHDMYZYFQIJGJ-SECBINFHSA-N. The full InChI is InChI=1S/C12H18F3N5O/c1-8-17-10(19(2)18-8)11(21)16-5-9-3-4-20(6-9)7-12(13,14)15/h9H,3-7H2,1-2H3,(H,16,21)/t9-/m1/s1.
What are the key properties of 2,5-dimethyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-triazole-3-carboxamide?
2,5-dimethyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 305.30 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 100614695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).