trans-(1R,3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]cyclohexane-1-carboxylic acid

C19H22N4O4 — CID 178036831

IUPACtrans-(1R,3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]cyclohexane-1-carboxylic acid
SMILESCc1nc(N[C@@H]2CCC[C@@H](C(=O)O)C2)nnc1-c1ccc2c(c1O)CCO2
InChIInChI=1S/C19H22N4O4/c1-10-16(14-5-6-15-13(17(14)24)7-8-27-15)22-23-19(20-10)21-12-4-2-3-11(9-12)18(25)26/h5-6,11-12,24H,2-4,7-9H2,1H3,(H,25,26)(H,20,21,23)/t11-,12-/m1/s1
InChIKeyWJAZEMGSYFBQJC-VXGBXAGGSA-N
MW370.41 g/mol
LogP2.54
Rot. Bonds4

About trans-(1R,3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]cyclohexane-1-carboxylic acid

trans-(1R,3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 178036831) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is trans-(1R,3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]cyclohexane-1-carboxylic acid
PubChem CID178036831
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Nametrans-(1R,3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]cyclohexane-1-carboxylic acid
SMILESCc1nc(N[C@@H]2CCC[C@@H](C(=O)O)C2)nnc1-c1ccc2c(c1O)CCO2
InChIInChI=1S/C19H22N4O4/c1-10-16(14-5-6-15-13(17(14)24)7-8-27-15)22-23-19(20-10)21-12-4-2-3-11(9-12)18(25)26/h5-6,11-12,24H,2-4,7-9H2,1H3,(H,25,26)(H,20,21,23)/t11-,12-/m1/s1
InChIKeyWJAZEMGSYFBQJC-VXGBXAGGSA-N
XLogP2.54
TPSA117.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze trans-(1R,3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

cis-(1R,3S)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 178036840
azetidin-1-yl-[(1S,3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]cyclohexyl]methanone
CID 178036828
tert-butyl (3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
CID 171787632
5-[3-[[1-(2-hydroxypropyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol
CID 171787638
2-[3-[[(1R,3S)-3-hydroxycyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-methylphenol
CID 171763636
3-[(5-fluoropyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid
CID 104605911
6-[3-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-7-ol
CID 176918117
3-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 63277144
6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methyl-N-[(1S,3R)-3-methylcyclohexyl]quinazolin-2-amine
CID 165022977
3-[(5-carbamoyl-2-pyridinyl)amino]cyclohexane-1-carboxylic acid
CID 63042064
3-[(5-methylpyrimidin-2-yl)amino]cyclopentane-1-carboxylic acid
CID 66030583
3-[(6-chloropyridazin-3-yl)amino]cyclohexane-1-carboxylic acid
CID 63042065

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]cyclohexane-1-carboxylic acid (CID 178036831) is trans-(1R,3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]cyclohexane-1-carboxylic acid is Cc1nc(N[C@@H]2CCC[C@@H](C(=O)O)C2)nnc1-c1ccc2c(c1O)CCO2.
What is the InChIKey of trans-(1R,3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is WJAZEMGSYFBQJC-VXGBXAGGSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-10-16(14-5-6-15-13(17(14)24)7-8-27-15)22-23-19(20-10)21-12-4-2-3-11(9-12)18(25)26/h5-6,11-12,24H,2-4,7-9H2,1H3,(H,25,26)(H,20,21,23)/t11-,12-/m1/s1.
What are the key properties of trans-(1R,3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]cyclohexane-1-carboxylic acid?
trans-(1R,3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 370.41 g/mol, XLogP of 2.54, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 178036831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).