ethane;methane;1-methylimidazole;2-methyl-1,2,3,7-tetrahydropurin-6-one;pyrimidine;3H-pyrrolo[2,3-b]pyridine;1,3,5-triazine;1H-1,2,4-triazole

C43H86N16O — CID 159269145

IUPACethane;methane;1-methylimidazole;2-methyl-1,2,3,7-tetrahydropurin-6-one;pyrimidine;3H-pyrrolo[2,3-b]pyridine;1,3,5-triazine;1H-1,2,4-triazole
SMILESC.C.C.C.C.C1=Nc2ncccc2C1.CC.CC.CC.CC.CC.CC.CC1NC(=O)c2[nH]cnc2N1.Cn1ccnc1.c1cncnc1.c1nc[nH]n1.c1ncncn1
InChIInChI=1S/C7H6N2.C6H8N4O.C4H6N2.C4H4N2.C3H3N3.C2H3N3.6C2H6.5CH4/c1-2-6-3-5-9-7(6)8-4-1;1-3-9-5-4(6(11)10-3)7-2-8-5;1-6-3-2-5-4-6;1-2-5-4-6-3-1;1-4-2-6-3-5-1;1-3-2-5-4-1;6*1-2;;;;;/h1-2,4-5H,3H2;2-3,9H,1H3,(H,7,8)(H,10,11);2-4H,1H3;1-4H;1-3H;1-2H,(H,3,4,5);6*1-2H3;5*1H4
InChIKeyKXMFGZRTBKPLRB-UHFFFAOYSA-N
MW843.27 g/mol
LogP11.16
Rot. Bonds

About ethane;methane;1-methylimidazole;2-methyl-1,2,3,7-tetrahydropurin-6-one;pyrimidine;3H-pyrrolo[2,3-b]pyridine;1,3,5-triazine;1H-1,2,4-triazole

ethane;methane;1-methylimidazole;2-methyl-1,2,3,7-tetrahydropurin-6-one;pyrimidine;3H-pyrrolo[2,3-b]pyridine;1,3,5-triazine;1H-1,2,4-triazole (PubChem CID 159269145) has the molecular formula C43H86N16O and a molecular weight of 843.27 g/mol. Its IUPAC name is ethane;methane;1-methylimidazole;2-methyl-1,2,3,7-tetrahydropurin-6-one;pyrimidine;3H-pyrrolo[2,3-b]pyridine;1,3,5-triazine;1H-1,2,4-triazole.

Molecular Properties

Compound Nameethane;methane;1-methylimidazole;2-methyl-1,2,3,7-tetrahydropurin-6-one;pyrimidine;3H-pyrrolo[2,3-b]pyridine;1,3,5-triazine;1H-1,2,4-triazole
PubChem CID159269145
Molecular FormulaC43H86N16O
Molecular Weight843.27 g/mol
Exact Mass842.72
IUPAC Nameethane;methane;1-methylimidazole;2-methyl-1,2,3,7-tetrahydropurin-6-one;pyrimidine;3H-pyrrolo[2,3-b]pyridine;1,3,5-triazine;1H-1,2,4-triazole
SMILESC.C.C.C.C.C1=Nc2ncccc2C1.CC.CC.CC.CC.CC.CC.CC1NC(=O)c2[nH]cnc2N1.Cn1ccnc1.c1cncnc1.c1nc[nH]n1.c1ncncn1
InChIInChI=1S/C7H6N2.C6H8N4O.C4H6N2.C4H4N2.C3H3N3.C2H3N3.6C2H6.5CH4/c1-2-6-3-5-9-7(6)8-4-1;1-3-9-5-4(6(11)10-3)7-2-8-5;1-6-3-2-5-4-6;1-2-5-4-6-3-1;1-4-2-6-3-5-1;1-3-2-5-4-1;6*1-2;;;;;/h1-2,4-5H,3H2;2-3,9H,1H3,(H,7,8)(H,10,11);2-4H,1H3;1-4H;1-3H;1-2H,(H,3,4,5);6*1-2H3;5*1H4
InChIKeyKXMFGZRTBKPLRB-UHFFFAOYSA-N
XLogP11.16
TPSA218.90 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.27
LogP ≤ 511.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze ethane;methane;1-methylimidazole;2-methyl-1,2,3,7-tetrahydropurin-6-one;pyrimidine;3H-pyrrolo[2,3-b]pyridine;1,3,5-triazine;1H-1,2,4-triazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;methane;1-methylimidazole;2-methyl-1,2,3,7-tetrahydropurin-6-one;pyrimidine;3H-pyrrolo[2,3-b]pyridine;1,3,5-triazine;1H-1,2,4-triazole?
The IUPAC name of ethane;methane;1-methylimidazole;2-methyl-1,2,3,7-tetrahydropurin-6-one;pyrimidine;3H-pyrrolo[2,3-b]pyridine;1,3,5-triazine;1H-1,2,4-triazole (CID 159269145) is ethane;methane;1-methylimidazole;2-methyl-1,2,3,7-tetrahydropurin-6-one;pyrimidine;3H-pyrrolo[2,3-b]pyridine;1,3,5-triazine;1H-1,2,4-triazole.
What is the SMILES notation for ethane;methane;1-methylimidazole;2-methyl-1,2,3,7-tetrahydropurin-6-one;pyrimidine;3H-pyrrolo[2,3-b]pyridine;1,3,5-triazine;1H-1,2,4-triazole?
The canonical SMILES for ethane;methane;1-methylimidazole;2-methyl-1,2,3,7-tetrahydropurin-6-one;pyrimidine;3H-pyrrolo[2,3-b]pyridine;1,3,5-triazine;1H-1,2,4-triazole is C.C.C.C.C.C1=Nc2ncccc2C1.CC.CC.CC.CC.CC.CC.CC1NC(=O)c2[nH]cnc2N1.Cn1ccnc1.c1cncnc1.c1nc[nH]n1.c1ncncn1.
What is the InChIKey of ethane;methane;1-methylimidazole;2-methyl-1,2,3,7-tetrahydropurin-6-one;pyrimidine;3H-pyrrolo[2,3-b]pyridine;1,3,5-triazine;1H-1,2,4-triazole?
The InChIKey is KXMFGZRTBKPLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2.C6H8N4O.C4H6N2.C4H4N2.C3H3N3.C2H3N3.6C2H6.5CH4/c1-2-6-3-5-9-7(6)8-4-1;1-3-9-5-4(6(11)10-3)7-2-8-5;1-6-3-2-5-4-6;1-2-5-4-6-3-1;1-4-2-6-3-5-1;1-3-2-5-4-1;6*1-2;;;;;/h1-2,4-5H,3H2;2-3,9H,1H3,(H,7,8)(H,10,11);2-4H,1H3;1-4H;1-3H;1-2H,(H,3,4,5);6*1-2H3;5*1H4.
What are the key properties of ethane;methane;1-methylimidazole;2-methyl-1,2,3,7-tetrahydropurin-6-one;pyrimidine;3H-pyrrolo[2,3-b]pyridine;1,3,5-triazine;1H-1,2,4-triazole?
ethane;methane;1-methylimidazole;2-methyl-1,2,3,7-tetrahydropurin-6-one;pyrimidine;3H-pyrrolo[2,3-b]pyridine;1,3,5-triazine;1H-1,2,4-triazole has a molecular weight of 843.27 g/mol, XLogP of 11.16, 0 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;1-methylimidazole;2-methyl-1,2,3,7-tetrahydropurin-6-one;pyrimidine;3H-pyrrolo[2,3-b]pyridine;1,3,5-triazine;1H-1,2,4-triazole is sourced from PubChem (CID 159269145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).