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

C12H16ClN7O — CID 106588152

IUPAC2-chloro-4-[3-(methoxymethyl)piperidin-1-yl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine
SMILESCOCC1CCCN(c2nc(Cl)nc(-n3cncn3)n2)C1
InChIInChI=1S/C12H16ClN7O/c1-21-6-9-3-2-4-19(5-9)11-16-10(13)17-12(18-11)20-8-14-7-15-20/h7-9H,2-6H2,1H3
InChIKeyMMODTEQUZHNFCT-UHFFFAOYSA-N
MW309.76 g/mol
LogP0.97
Rot. Bonds4

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

2-chloro-4-[3-(methoxymethyl)piperidin-1-yl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine (PubChem CID 106588152) has the molecular formula C12H16ClN7O and a molecular weight of 309.76 g/mol. Its IUPAC name is 2-chloro-4-[3-(methoxymethyl)piperidin-1-yl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4-[3-(methoxymethyl)piperidin-1-yl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine
PubChem CID106588152
Molecular FormulaC12H16ClN7O
Molecular Weight309.76 g/mol
Exact Mass309.11
IUPAC Name2-chloro-4-[3-(methoxymethyl)piperidin-1-yl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine
SMILESCOCC1CCCN(c2nc(Cl)nc(-n3cncn3)n2)C1
InChIInChI=1S/C12H16ClN7O/c1-21-6-9-3-2-4-19(5-9)11-16-10(13)17-12(18-11)20-8-14-7-15-20/h7-9H,2-6H2,1H3
InChIKeyMMODTEQUZHNFCT-UHFFFAOYSA-N
XLogP0.97
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

[1-[4-(methylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]piperidin-3-yl]methanol
CID 80775848
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-(3-ethylpiperidin-1-yl)-6-pyrazol-1-yl-1,3,5-triazine
CID 62862834
2-chloro-4-(2-ethylpyrrolidin-1-yl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine
CID 62863885
4-chloro-N-(cyclopentylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 55125550
1-[1-[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]ethanol
CID 106836961
4-chloro-N-(1-methylpiperidin-3-yl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 62864589
4-chloro-N,N-diethyl-6-[3-(methoxymethyl)pyrrolidin-1-yl]-1,3,5-triazin-2-amine
CID 64596823
2-chloro-4-ethoxy-6-(3-ethylpiperidin-1-yl)-1,3,5-triazine
CID 62857566
4-[3-(methoxymethyl)piperidin-1-yl]-6-methyl-1,3,5-triazin-2-amine
CID 112746390
[1-(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)piperidin-3-yl]methanol
CID 62864398
2-[3-(methoxymethyl)piperidin-1-yl]pyrimidin-5-amine
CID 106585802

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-(methoxymethyl)piperidin-1-yl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine?
The IUPAC name of 2-chloro-4-[3-(methoxymethyl)piperidin-1-yl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine (CID 106588152) is 2-chloro-4-[3-(methoxymethyl)piperidin-1-yl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4-[3-(methoxymethyl)piperidin-1-yl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine?
The canonical SMILES for 2-chloro-4-[3-(methoxymethyl)piperidin-1-yl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine is COCC1CCCN(c2nc(Cl)nc(-n3cncn3)n2)C1.
What is the InChIKey of 2-chloro-4-[3-(methoxymethyl)piperidin-1-yl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine?
The InChIKey is MMODTEQUZHNFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN7O/c1-21-6-9-3-2-4-19(5-9)11-16-10(13)17-12(18-11)20-8-14-7-15-20/h7-9H,2-6H2,1H3.
What are the key properties of 2-chloro-4-[3-(methoxymethyl)piperidin-1-yl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine?
2-chloro-4-[3-(methoxymethyl)piperidin-1-yl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine has a molecular weight of 309.76 g/mol, XLogP of 0.97, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-(methoxymethyl)piperidin-1-yl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine is sourced from PubChem (CID 106588152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).