6-[3-[[(1R,3S)-3-hydroxycyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-7-ol

C18H20N4O2S — CID 176918061

IUPAC6-[3-[[(1R,3S)-3-hydroxycyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-7-ol
SMILESCc1nc(N[C@@H]2CCC[C@H](O)C2)nnc1-c1ccc2ccsc2c1O
InChIInChI=1S/C18H20N4O2S/c1-10-15(14-6-5-11-7-8-25-17(11)16(14)24)21-22-18(19-10)20-12-3-2-4-13(23)9-12/h5-8,12-13,23-24H,2-4,9H2,1H3,(H,19,20,22)/t12-,13+/m1/s1
InChIKeyWTBQMIBJRPPXDC-OLZOCXBDSA-N
MW356.45 g/mol
LogP3.48
Rot. Bonds3

About 6-[3-[[(1R,3S)-3-hydroxycyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-7-ol

6-[3-[[(1R,3S)-3-hydroxycyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-7-ol (PubChem CID 176918061) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 6-[3-[[(1R,3S)-3-hydroxycyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-7-ol.

Molecular Properties

Compound Name6-[3-[[(1R,3S)-3-hydroxycyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-7-ol
PubChem CID176918061
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name6-[3-[[(1R,3S)-3-hydroxycyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-7-ol
SMILESCc1nc(N[C@@H]2CCC[C@H](O)C2)nnc1-c1ccc2ccsc2c1O
InChIInChI=1S/C18H20N4O2S/c1-10-15(14-6-5-11-7-8-25-17(11)16(14)24)21-22-18(19-10)20-12-3-2-4-13(23)9-12/h5-8,12-13,23-24H,2-4,9H2,1H3,(H,19,20,22)/t12-,13+/m1/s1
InChIKeyWTBQMIBJRPPXDC-OLZOCXBDSA-N
XLogP3.48
TPSA91.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[[(1R,3S)-3-hydroxycyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-7-ol?
The IUPAC name of 6-[3-[[(1R,3S)-3-hydroxycyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-7-ol (CID 176918061) is 6-[3-[[(1R,3S)-3-hydroxycyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-7-ol.
What is the SMILES notation for 6-[3-[[(1R,3S)-3-hydroxycyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-7-ol?
The canonical SMILES for 6-[3-[[(1R,3S)-3-hydroxycyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-7-ol is Cc1nc(N[C@@H]2CCC[C@H](O)C2)nnc1-c1ccc2ccsc2c1O.
What is the InChIKey of 6-[3-[[(1R,3S)-3-hydroxycyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-7-ol?
The InChIKey is WTBQMIBJRPPXDC-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-10-15(14-6-5-11-7-8-25-17(11)16(14)24)21-22-18(19-10)20-12-3-2-4-13(23)9-12/h5-8,12-13,23-24H,2-4,9H2,1H3,(H,19,20,22)/t12-,13+/m1/s1.
What are the key properties of 6-[3-[[(1R,3S)-3-hydroxycyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-7-ol?
6-[3-[[(1R,3S)-3-hydroxycyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-7-ol has a molecular weight of 356.45 g/mol, XLogP of 3.48, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[(1R,3S)-3-hydroxycyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-7-ol is sourced from PubChem (CID 176918061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).