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

C17H19F3N4O3 — CID 166099149

IUPAC2-[3-[[(1R,2R)-2-hydroxycyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethoxy)phenol
SMILESCc1nc(N[C@@H]2CCCC[C@H]2O)nnc1-c1ccc(OC(F)(F)F)cc1O
InChIInChI=1S/C17H19F3N4O3/c1-9-15(11-7-6-10(8-14(11)26)27-17(18,19)20)23-24-16(21-9)22-12-4-2-3-5-13(12)25/h6-8,12-13,25-26H,2-5H2,1H3,(H,21,22,24)/t12-,13-/m1/s1
InChIKeyMUXGGCJAHZKMMA-CHWSQXEVSA-N
MW384.36 g/mol
LogP3.17
Rot. Bonds4

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

2-[3-[[(1R,2R)-2-hydroxycyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethoxy)phenol (PubChem CID 166099149) has the molecular formula C17H19F3N4O3 and a molecular weight of 384.36 g/mol. Its IUPAC name is 2-[3-[[(1R,2R)-2-hydroxycyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethoxy)phenol.

Molecular Properties

Compound Name2-[3-[[(1R,2R)-2-hydroxycyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethoxy)phenol
PubChem CID166099149
Molecular FormulaC17H19F3N4O3
Molecular Weight384.36 g/mol
Exact Mass384.14
IUPAC Name2-[3-[[(1R,2R)-2-hydroxycyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethoxy)phenol
SMILESCc1nc(N[C@@H]2CCCC[C@H]2O)nnc1-c1ccc(OC(F)(F)F)cc1O
InChIInChI=1S/C17H19F3N4O3/c1-9-15(11-7-6-10(8-14(11)26)27-17(18,19)20)23-24-16(21-9)22-12-4-2-3-5-13(12)25/h6-8,12-13,25-26H,2-5H2,1H3,(H,21,22,24)/t12-,13-/m1/s1
InChIKeyMUXGGCJAHZKMMA-CHWSQXEVSA-N
XLogP3.17
TPSA100.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1R,2R)-2-hydroxycyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethoxy)phenol?
The IUPAC name of 2-[3-[[(1R,2R)-2-hydroxycyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethoxy)phenol (CID 166099149) is 2-[3-[[(1R,2R)-2-hydroxycyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethoxy)phenol.
What is the SMILES notation for 2-[3-[[(1R,2R)-2-hydroxycyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethoxy)phenol?
The canonical SMILES for 2-[3-[[(1R,2R)-2-hydroxycyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethoxy)phenol is Cc1nc(N[C@@H]2CCCC[C@H]2O)nnc1-c1ccc(OC(F)(F)F)cc1O.
What is the InChIKey of 2-[3-[[(1R,2R)-2-hydroxycyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethoxy)phenol?
The InChIKey is MUXGGCJAHZKMMA-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H19F3N4O3/c1-9-15(11-7-6-10(8-14(11)26)27-17(18,19)20)23-24-16(21-9)22-12-4-2-3-5-13(12)25/h6-8,12-13,25-26H,2-5H2,1H3,(H,21,22,24)/t12-,13-/m1/s1.
What are the key properties of 2-[3-[[(1R,2R)-2-hydroxycyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethoxy)phenol?
2-[3-[[(1R,2R)-2-hydroxycyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethoxy)phenol has a molecular weight of 384.36 g/mol, XLogP of 3.17, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(1R,2R)-2-hydroxycyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethoxy)phenol is sourced from PubChem (CID 166099149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).