2-[3-[[(1R,2R)-2-hydroxycyclohexyl]amino]-5-propan-2-yl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol

C19H23F3N4O2 — CID 171763656

IUPAC2-[3-[[(1R,2R)-2-hydroxycyclohexyl]amino]-5-propan-2-yl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
SMILESCC(C)c1nc(N[C@@H]2CCCC[C@H]2O)nnc1-c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C19H23F3N4O2/c1-10(2)16-17(12-8-7-11(9-15(12)28)19(20,21)22)25-26-18(24-16)23-13-5-3-4-6-14(13)27/h7-10,13-14,27-28H,3-6H2,1-2H3,(H,23,24,26)/t13-,14-/m1/s1
InChIKeyADFCMUOEFUPRHW-ZIAGYGMSSA-N
MW396.41 g/mol
LogP4.10
Rot. Bonds4

About 2-[3-[[(1R,2R)-2-hydroxycyclohexyl]amino]-5-propan-2-yl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol

2-[3-[[(1R,2R)-2-hydroxycyclohexyl]amino]-5-propan-2-yl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol (PubChem CID 171763656) has the molecular formula C19H23F3N4O2 and a molecular weight of 396.41 g/mol. Its IUPAC name is 2-[3-[[(1R,2R)-2-hydroxycyclohexyl]amino]-5-propan-2-yl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[3-[[(1R,2R)-2-hydroxycyclohexyl]amino]-5-propan-2-yl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
PubChem CID171763656
Molecular FormulaC19H23F3N4O2
Molecular Weight396.41 g/mol
Exact Mass396.18
IUPAC Name2-[3-[[(1R,2R)-2-hydroxycyclohexyl]amino]-5-propan-2-yl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
SMILESCC(C)c1nc(N[C@@H]2CCCC[C@H]2O)nnc1-c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C19H23F3N4O2/c1-10(2)16-17(12-8-7-11(9-15(12)28)19(20,21)22)25-26-18(24-16)23-13-5-3-4-6-14(13)27/h7-10,13-14,27-28H,3-6H2,1-2H3,(H,23,24,26)/t13-,14-/m1/s1
InChIKeyADFCMUOEFUPRHW-ZIAGYGMSSA-N
XLogP4.10
TPSA91.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1R,2R)-2-hydroxycyclohexyl]amino]-5-propan-2-yl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[3-[[(1R,2R)-2-hydroxycyclohexyl]amino]-5-propan-2-yl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol (CID 171763656) is 2-[3-[[(1R,2R)-2-hydroxycyclohexyl]amino]-5-propan-2-yl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[3-[[(1R,2R)-2-hydroxycyclohexyl]amino]-5-propan-2-yl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[3-[[(1R,2R)-2-hydroxycyclohexyl]amino]-5-propan-2-yl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol is CC(C)c1nc(N[C@@H]2CCCC[C@H]2O)nnc1-c1ccc(C(F)(F)F)cc1O.
What is the InChIKey of 2-[3-[[(1R,2R)-2-hydroxycyclohexyl]amino]-5-propan-2-yl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol?
The InChIKey is ADFCMUOEFUPRHW-ZIAGYGMSSA-N. The full InChI is InChI=1S/C19H23F3N4O2/c1-10(2)16-17(12-8-7-11(9-15(12)28)19(20,21)22)25-26-18(24-16)23-13-5-3-4-6-14(13)27/h7-10,13-14,27-28H,3-6H2,1-2H3,(H,23,24,26)/t13-,14-/m1/s1.
What are the key properties of 2-[3-[[(1R,2R)-2-hydroxycyclohexyl]amino]-5-propan-2-yl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol?
2-[3-[[(1R,2R)-2-hydroxycyclohexyl]amino]-5-propan-2-yl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol has a molecular weight of 396.41 g/mol, XLogP of 4.10, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(1R,2R)-2-hydroxycyclohexyl]amino]-5-propan-2-yl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 171763656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).