(3aS,7R,7aR)-1-(6-chloro-5-methyl-1,2,4-triazin-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-7-ol

C12H17ClN4O — CID 171553501

IUPAC(3aS,7R,7aR)-1-(6-chloro-5-methyl-1,2,4-triazin-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-7-ol
SMILESCc1nc(N2CC[C@@H]3CCC[C@@H](O)[C@@H]32)nnc1Cl
InChIInChI=1S/C12H17ClN4O/c1-7-11(13)15-16-12(14-7)17-6-5-8-3-2-4-9(18)10(8)17/h8-10,18H,2-6H2,1H3/t8-,9+,10+/m0/s1
InChIKeyCVGQCTKYADCHQR-IVZWLZJFSA-N
MW268.75 g/mol
LogP1.57
Rot. Bonds1

About (3aS,7R,7aR)-1-(6-chloro-5-methyl-1,2,4-triazin-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-7-ol

(3aS,7R,7aR)-1-(6-chloro-5-methyl-1,2,4-triazin-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-7-ol (PubChem CID 171553501) has the molecular formula C12H17ClN4O and a molecular weight of 268.75 g/mol. Its IUPAC name is (3aS,7R,7aR)-1-(6-chloro-5-methyl-1,2,4-triazin-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-7-ol.

Molecular Properties

Compound Name(3aS,7R,7aR)-1-(6-chloro-5-methyl-1,2,4-triazin-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-7-ol
PubChem CID171553501
Molecular FormulaC12H17ClN4O
Molecular Weight268.75 g/mol
Exact Mass268.11
IUPAC Name(3aS,7R,7aR)-1-(6-chloro-5-methyl-1,2,4-triazin-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-7-ol
SMILESCc1nc(N2CC[C@@H]3CCC[C@@H](O)[C@@H]32)nnc1Cl
InChIInChI=1S/C12H17ClN4O/c1-7-11(13)15-16-12(14-7)17-6-5-8-3-2-4-9(18)10(8)17/h8-10,18H,2-6H2,1H3/t8-,9+,10+/m0/s1
InChIKeyCVGQCTKYADCHQR-IVZWLZJFSA-N
XLogP1.57
TPSA62.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.75
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,7R,7aR)-1-(6-chloro-5-methyl-1,2,4-triazin-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-7-ol with MolForge

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Related Compounds

ethane;1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-7-ol
CID 168995573
1-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole
CID 83183891
[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-methylpyrimidin-5-yl]methanamine
CID 83188721
1-(5,6-dimethyl-1,2,4-triazin-3-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103198299
1-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-8-ol
CID 66744341
methyl (3aS,7S,7aR)-7-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 124706416
(3S,4S)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-1-ethylpiperidin-4-ol
CID 176918028
tert-butyl N-[(3R)-1-(6-chloro-5-methyl-1,2,4-triazin-3-yl)pyrrolidin-3-yl]carbamate
CID 171553486
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)cyclooctan-1-ol
CID 82750366
1-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 83184745
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methylpyrimidine-5-carboxylic acid
CID 83181663
6-chloro-5-methyl-3-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-1,2,4-triazine
CID 171553422

Frequently Asked Questions

What is the IUPAC name of (3aS,7R,7aR)-1-(6-chloro-5-methyl-1,2,4-triazin-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-7-ol?
The IUPAC name of (3aS,7R,7aR)-1-(6-chloro-5-methyl-1,2,4-triazin-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-7-ol (CID 171553501) is (3aS,7R,7aR)-1-(6-chloro-5-methyl-1,2,4-triazin-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-7-ol.
What is the SMILES notation for (3aS,7R,7aR)-1-(6-chloro-5-methyl-1,2,4-triazin-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-7-ol?
The canonical SMILES for (3aS,7R,7aR)-1-(6-chloro-5-methyl-1,2,4-triazin-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-7-ol is Cc1nc(N2CC[C@@H]3CCC[C@@H](O)[C@@H]32)nnc1Cl.
What is the InChIKey of (3aS,7R,7aR)-1-(6-chloro-5-methyl-1,2,4-triazin-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-7-ol?
The InChIKey is CVGQCTKYADCHQR-IVZWLZJFSA-N. The full InChI is InChI=1S/C12H17ClN4O/c1-7-11(13)15-16-12(14-7)17-6-5-8-3-2-4-9(18)10(8)17/h8-10,18H,2-6H2,1H3/t8-,9+,10+/m0/s1.
What are the key properties of (3aS,7R,7aR)-1-(6-chloro-5-methyl-1,2,4-triazin-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-7-ol?
(3aS,7R,7aR)-1-(6-chloro-5-methyl-1,2,4-triazin-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-7-ol has a molecular weight of 268.75 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7R,7aR)-1-(6-chloro-5-methyl-1,2,4-triazin-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-7-ol is sourced from PubChem (CID 171553501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).