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

C17H22N4O2 — CID 171763636

IUPAC2-[3-[[(1R,3S)-3-hydroxycyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-methylphenol
SMILESCc1ccc(-c2nnc(N[C@@H]3CCC[C@H](O)C3)nc2C)c(O)c1
InChIInChI=1S/C17H22N4O2/c1-10-6-7-14(15(23)8-10)16-11(2)18-17(21-20-16)19-12-4-3-5-13(22)9-12/h6-8,12-13,22-23H,3-5,9H2,1-2H3,(H,18,19,21)/t12-,13+/m1/s1
InChIKeyDEGPBIJBXJPHIH-OLZOCXBDSA-N
MW314.39 g/mol
LogP2.58
Rot. Bonds3

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

2-[3-[[(1R,3S)-3-hydroxycyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-methylphenol (PubChem CID 171763636) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-[3-[[(1R,3S)-3-hydroxycyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-methylphenol.

Molecular Properties

Compound Name2-[3-[[(1R,3S)-3-hydroxycyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-methylphenol
PubChem CID171763636
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name2-[3-[[(1R,3S)-3-hydroxycyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-methylphenol
SMILESCc1ccc(-c2nnc(N[C@@H]3CCC[C@H](O)C3)nc2C)c(O)c1
InChIInChI=1S/C17H22N4O2/c1-10-6-7-14(15(23)8-10)16-11(2)18-17(21-20-16)19-12-4-3-5-13(22)9-12/h6-8,12-13,22-23H,3-5,9H2,1-2H3,(H,18,19,21)/t12-,13+/m1/s1
InChIKeyDEGPBIJBXJPHIH-OLZOCXBDSA-N
XLogP2.58
TPSA91.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1R,3S)-3-hydroxycyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-methylphenol?
The IUPAC name of 2-[3-[[(1R,3S)-3-hydroxycyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-methylphenol (CID 171763636) is 2-[3-[[(1R,3S)-3-hydroxycyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-methylphenol.
What is the SMILES notation for 2-[3-[[(1R,3S)-3-hydroxycyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-methylphenol?
The canonical SMILES for 2-[3-[[(1R,3S)-3-hydroxycyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-methylphenol is Cc1ccc(-c2nnc(N[C@@H]3CCC[C@H](O)C3)nc2C)c(O)c1.
What is the InChIKey of 2-[3-[[(1R,3S)-3-hydroxycyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-methylphenol?
The InChIKey is DEGPBIJBXJPHIH-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-10-6-7-14(15(23)8-10)16-11(2)18-17(21-20-16)19-12-4-3-5-13(22)9-12/h6-8,12-13,22-23H,3-5,9H2,1-2H3,(H,18,19,21)/t12-,13+/m1/s1.
What are the key properties of 2-[3-[[(1R,3S)-3-hydroxycyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-methylphenol?
2-[3-[[(1R,3S)-3-hydroxycyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-methylphenol has a molecular weight of 314.39 g/mol, XLogP of 2.58, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(1R,3S)-3-hydroxycyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-methylphenol is sourced from PubChem (CID 171763636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).