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

C17H20F3N5O2 — CID 171763529

IUPAC2-[3-[[(1R,2R)-2-aminocyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethoxy)phenol
SMILESCc1nc(N[C@@H]2CCCC[C@H]2N)nnc1-c1ccc(OC(F)(F)F)cc1O
InChIInChI=1S/C17H20F3N5O2/c1-9-15(11-7-6-10(8-14(11)26)27-17(18,19)20)24-25-16(22-9)23-13-5-3-2-4-12(13)21/h6-8,12-13,26H,2-5,21H2,1H3,(H,22,23,25)/t12-,13-/m1/s1
InChIKeyOVBDXBPHPULBEZ-CHWSQXEVSA-N
MW383.37 g/mol
LogP3.13
Rot. Bonds4

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

2-[3-[[(1R,2R)-2-aminocyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethoxy)phenol (PubChem CID 171763529) has the molecular formula C17H20F3N5O2 and a molecular weight of 383.37 g/mol. Its IUPAC name is 2-[3-[[(1R,2R)-2-aminocyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethoxy)phenol.

Molecular Properties

Compound Name2-[3-[[(1R,2R)-2-aminocyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethoxy)phenol
PubChem CID171763529
Molecular FormulaC17H20F3N5O2
Molecular Weight383.37 g/mol
Exact Mass383.16
IUPAC Name2-[3-[[(1R,2R)-2-aminocyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethoxy)phenol
SMILESCc1nc(N[C@@H]2CCCC[C@H]2N)nnc1-c1ccc(OC(F)(F)F)cc1O
InChIInChI=1S/C17H20F3N5O2/c1-9-15(11-7-6-10(8-14(11)26)27-17(18,19)20)24-25-16(22-9)23-13-5-3-2-4-12(13)21/h6-8,12-13,26H,2-5,21H2,1H3,(H,22,23,25)/t12-,13-/m1/s1
InChIKeyOVBDXBPHPULBEZ-CHWSQXEVSA-N
XLogP3.13
TPSA106.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-[[(1R,2R)-2-hydroxycyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-methoxyphenol;hydrochloride
CID 166099090
trans-(1R,2R)-2-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]cycloheptan-1-ol
CID 171763651
2-N-(5,6-dimethyl-1,2,4-triazin-3-yl)cyclohexane-1,2-diamine
CID 114787028
2-[3-[(4-hydroxycyclohexyl)amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
CID 171763589
2-[3-[[(1R,3S)-3-hydroxycyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-methylphenol
CID 171763636
(3S,4R)-4-[[6-(2-hydroxy-4-methylphenyl)-5-methyl-1,2,4-triazin-3-yl]amino]oxan-3-ol
CID 171763563
2-[3-[[(1R,2R)-2-hydroxycyclohexyl]amino]-5-propan-2-yl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
CID 171763656
2-[3-[[(3R)-1-cyclopropylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
CID 166099156
(3S,4R)-4-[[4-[2-hydroxy-4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrophthalazin-1-yl]amino]oxan-3-ol
CID 177071221
2-[3-[(2-hydroxycyclohexyl)amino]-5-methyl-1,2,4-triazin-6-yl]-3,5-dimethylphenol
CID 170258672
tert-butyl 3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
CID 175801079
2-[3-[[(3R,5S)-5-fluoro-1-methylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
CID 166152944

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1R,2R)-2-aminocyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethoxy)phenol?
The IUPAC name of 2-[3-[[(1R,2R)-2-aminocyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethoxy)phenol (CID 171763529) is 2-[3-[[(1R,2R)-2-aminocyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethoxy)phenol.
What is the SMILES notation for 2-[3-[[(1R,2R)-2-aminocyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethoxy)phenol?
The canonical SMILES for 2-[3-[[(1R,2R)-2-aminocyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethoxy)phenol is Cc1nc(N[C@@H]2CCCC[C@H]2N)nnc1-c1ccc(OC(F)(F)F)cc1O.
What is the InChIKey of 2-[3-[[(1R,2R)-2-aminocyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethoxy)phenol?
The InChIKey is OVBDXBPHPULBEZ-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H20F3N5O2/c1-9-15(11-7-6-10(8-14(11)26)27-17(18,19)20)24-25-16(22-9)23-13-5-3-2-4-12(13)21/h6-8,12-13,26H,2-5,21H2,1H3,(H,22,23,25)/t12-,13-/m1/s1.
What are the key properties of 2-[3-[[(1R,2R)-2-aminocyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethoxy)phenol?
2-[3-[[(1R,2R)-2-aminocyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethoxy)phenol has a molecular weight of 383.37 g/mol, XLogP of 3.13, 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-aminocyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethoxy)phenol is sourced from PubChem (CID 171763529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).