trans-(1R,2R)-2-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]cycloheptan-1-ol

C18H21F3N4O2 — CID 171763651

IUPACtrans-(1R,2R)-2-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]cycloheptan-1-ol
SMILESCc1nc(N[C@@H]2CCCCC[C@H]2O)nnc1-c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C18H21F3N4O2/c1-10-16(12-8-7-11(9-15(12)27)18(19,20)21)24-25-17(22-10)23-13-5-3-2-4-6-14(13)26/h7-9,13-14,26-27H,2-6H2,1H3,(H,22,23,25)/t13-,14-/m1/s1
InChIKeyCEKAXGCDYVNZFT-ZIAGYGMSSA-N
MW382.39 g/mol
LogP3.68
Rot. Bonds3

About trans-(1R,2R)-2-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]cycloheptan-1-ol

trans-(1R,2R)-2-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]cycloheptan-1-ol (PubChem CID 171763651) has the molecular formula C18H21F3N4O2 and a molecular weight of 382.39 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]cycloheptan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]cycloheptan-1-ol
PubChem CID171763651
Molecular FormulaC18H21F3N4O2
Molecular Weight382.39 g/mol
Exact Mass382.16
IUPAC Nametrans-(1R,2R)-2-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]cycloheptan-1-ol
SMILESCc1nc(N[C@@H]2CCCCC[C@H]2O)nnc1-c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C18H21F3N4O2/c1-10-16(12-8-7-11(9-15(12)27)18(19,20)21)24-25-17(22-10)23-13-5-3-2-4-6-14(13)26/h7-9,13-14,26-27H,2-6H2,1H3,(H,22,23,25)/t13-,14-/m1/s1
InChIKeyCEKAXGCDYVNZFT-ZIAGYGMSSA-N
XLogP3.68
TPSA91.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]cycloheptan-1-ol?
The IUPAC name of trans-(1R,2R)-2-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]cycloheptan-1-ol (CID 171763651) is trans-(1R,2R)-2-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]cycloheptan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]cycloheptan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]cycloheptan-1-ol is Cc1nc(N[C@@H]2CCCCC[C@H]2O)nnc1-c1ccc(C(F)(F)F)cc1O.
What is the InChIKey of trans-(1R,2R)-2-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]cycloheptan-1-ol?
The InChIKey is CEKAXGCDYVNZFT-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H21F3N4O2/c1-10-16(12-8-7-11(9-15(12)27)18(19,20)21)24-25-17(22-10)23-13-5-3-2-4-6-14(13)26/h7-9,13-14,26-27H,2-6H2,1H3,(H,22,23,25)/t13-,14-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]cycloheptan-1-ol?
trans-(1R,2R)-2-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]cycloheptan-1-ol has a molecular weight of 382.39 g/mol, XLogP of 3.68, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]cycloheptan-1-ol is sourced from PubChem (CID 171763651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).