(2R)-3-[4-(5,6-dimethyl-1,2,4-triazin-3-yl)piperazin-1-yl]-1,1,1-trifluoropropan-2-ol

C12H18F3N5O — CID 100639005

IUPAC(2R)-3-[4-(5,6-dimethyl-1,2,4-triazin-3-yl)piperazin-1-yl]-1,1,1-trifluoropropan-2-ol
SMILESCc1nnc(N2CCN(C[C@@H](O)C(F)(F)F)CC2)nc1C
InChIInChI=1S/C12H18F3N5O/c1-8-9(2)17-18-11(16-8)20-5-3-19(4-6-20)7-10(21)12(13,14)15/h10,21H,3-7H2,1-2H3/t10-/m1/s1
InChIKeyKCEHMYWTGXKQGP-SNVBAGLBSA-N
MW305.30 g/mol
LogP0.53
Rot. Bonds3

About (2R)-3-[4-(5,6-dimethyl-1,2,4-triazin-3-yl)piperazin-1-yl]-1,1,1-trifluoropropan-2-ol

(2R)-3-[4-(5,6-dimethyl-1,2,4-triazin-3-yl)piperazin-1-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 100639005) has the molecular formula C12H18F3N5O and a molecular weight of 305.30 g/mol. Its IUPAC name is (2R)-3-[4-(5,6-dimethyl-1,2,4-triazin-3-yl)piperazin-1-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2R)-3-[4-(5,6-dimethyl-1,2,4-triazin-3-yl)piperazin-1-yl]-1,1,1-trifluoropropan-2-ol
PubChem CID100639005
Molecular FormulaC12H18F3N5O
Molecular Weight305.30 g/mol
Exact Mass305.15
IUPAC Name(2R)-3-[4-(5,6-dimethyl-1,2,4-triazin-3-yl)piperazin-1-yl]-1,1,1-trifluoropropan-2-ol
SMILESCc1nnc(N2CCN(C[C@@H](O)C(F)(F)F)CC2)nc1C
InChIInChI=1S/C12H18F3N5O/c1-8-9(2)17-18-11(16-8)20-5-3-19(4-6-20)7-10(21)12(13,14)15/h10,21H,3-7H2,1-2H3/t10-/m1/s1
InChIKeyKCEHMYWTGXKQGP-SNVBAGLBSA-N
XLogP0.53
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-(5,6-dimethyl-1,2,4-triazin-3-yl)piperazin-1-yl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2R)-3-[4-(5,6-dimethyl-1,2,4-triazin-3-yl)piperazin-1-yl]-1,1,1-trifluoropropan-2-ol (CID 100639005) is (2R)-3-[4-(5,6-dimethyl-1,2,4-triazin-3-yl)piperazin-1-yl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2R)-3-[4-(5,6-dimethyl-1,2,4-triazin-3-yl)piperazin-1-yl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2R)-3-[4-(5,6-dimethyl-1,2,4-triazin-3-yl)piperazin-1-yl]-1,1,1-trifluoropropan-2-ol is Cc1nnc(N2CCN(C[C@@H](O)C(F)(F)F)CC2)nc1C.
What is the InChIKey of (2R)-3-[4-(5,6-dimethyl-1,2,4-triazin-3-yl)piperazin-1-yl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is KCEHMYWTGXKQGP-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H18F3N5O/c1-8-9(2)17-18-11(16-8)20-5-3-19(4-6-20)7-10(21)12(13,14)15/h10,21H,3-7H2,1-2H3/t10-/m1/s1.
What are the key properties of (2R)-3-[4-(5,6-dimethyl-1,2,4-triazin-3-yl)piperazin-1-yl]-1,1,1-trifluoropropan-2-ol?
(2R)-3-[4-(5,6-dimethyl-1,2,4-triazin-3-yl)piperazin-1-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 305.30 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[4-(5,6-dimethyl-1,2,4-triazin-3-yl)piperazin-1-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 100639005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).