1-[1-[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]ethanol

C12H16ClN7O — CID 106836961

IUPAC1-[1-[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]ethanol
SMILESCC(O)C1CCN(c2nc(Cl)nc(-n3cncn3)n2)CC1
InChIInChI=1S/C12H16ClN7O/c1-8(21)9-2-4-19(5-3-9)11-16-10(13)17-12(18-11)20-7-14-6-15-20/h6-9,21H,2-5H2,1H3
InChIKeyYTXYMXQKACVVRZ-UHFFFAOYSA-N
MW309.76 g/mol
LogP0.70
Rot. Bonds3

About 1-[1-[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]ethanol

1-[1-[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]ethanol (PubChem CID 106836961) has the molecular formula C12H16ClN7O and a molecular weight of 309.76 g/mol. Its IUPAC name is 1-[1-[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]ethanol.

Molecular Properties

Compound Name1-[1-[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]ethanol
PubChem CID106836961
Molecular FormulaC12H16ClN7O
Molecular Weight309.76 g/mol
Exact Mass309.11
IUPAC Name1-[1-[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]ethanol
SMILESCC(O)C1CCN(c2nc(Cl)nc(-n3cncn3)n2)CC1
InChIInChI=1S/C12H16ClN7O/c1-8(21)9-2-4-19(5-3-9)11-16-10(13)17-12(18-11)20-7-14-6-15-20/h6-9,21H,2-5H2,1H3
InChIKeyYTXYMXQKACVVRZ-UHFFFAOYSA-N
XLogP0.70
TPSA92.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[1-[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]ethanol with MolForge

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Related Compounds

1-[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-3-methylpiperidin-4-ol
CID 114679678
2-chloro-4-(4-propan-2-ylpiperidin-1-yl)-6-pyrazol-1-yl-1,3,5-triazine
CID 103500945
2-chloro-4-(2-ethylpyrrolidin-1-yl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine
CID 62863885
[1-[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]methanol
CID 80757297
2-chloro-4-[3-(methoxymethyl)piperidin-1-yl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine
CID 106588152
4-[4-(dimethylamino)piperidin-1-yl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80776233
4-(4-ethoxypiperidin-1-yl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80776487
4-chloro-N-ethyl-N-propan-2-yl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 62868704
1-[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]pyrrolidin-3-ol
CID 80822938
2-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]-3-methylbutan-1-ol
CID 79247433
2-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]butan-1-ol
CID 62863509
4-chloro-N,N-diethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 62869350

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]ethanol?
The IUPAC name of 1-[1-[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]ethanol (CID 106836961) is 1-[1-[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]ethanol.
What is the SMILES notation for 1-[1-[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]ethanol?
The canonical SMILES for 1-[1-[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]ethanol is CC(O)C1CCN(c2nc(Cl)nc(-n3cncn3)n2)CC1.
What is the InChIKey of 1-[1-[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]ethanol?
The InChIKey is YTXYMXQKACVVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN7O/c1-8(21)9-2-4-19(5-3-9)11-16-10(13)17-12(18-11)20-7-14-6-15-20/h6-9,21H,2-5H2,1H3.
What are the key properties of 1-[1-[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]ethanol?
1-[1-[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]ethanol has a molecular weight of 309.76 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]ethanol is sourced from PubChem (CID 106836961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).