3,4-dimethyl-1,2,4-triazole;ethane;oxadiazole;pyrazine;pyridazine;pyridine;pyrimidine;thiadiazole;1,2,4-thiadiazole;1,2,4-triazine;1,3,5-triazine;1H-1,2,4-triazole

C75H159N25OS2 — CID 162163118

IUPAC3,4-dimethyl-1,2,4-triazole;ethane;oxadiazole;pyrazine;pyridazine;pyridine;pyrimidine;thiadiazole;1,2,4-thiadiazole;1,2,4-triazine;1,3,5-triazine;1H-1,2,4-triazole
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1nncn1C.c1ccncc1.c1ccnnc1.c1cnccn1.c1cncnc1.c1cnncn1.c1conn1.c1csnn1.c1nc[nH]n1.c1ncncn1.c1ncsn1
InChIInChI=1S/C5H5N.C4H7N3.3C4H4N2.2C3H3N3.C2H3N3.C2H2N2O.2C2H2N2S.20C2H6/c1-2-4-6-5-3-1;1-4-6-5-3-7(4)2;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;1-4-2-6-3-5-1;1-2-5-6-3-4-1;1-3-2-5-4-1;1-2-5-4-3-1;1-3-2-5-4-1;1-2-5-4-3-1;20*1-2/h1-5H;3H,1-2H3;3*1-4H;2*1-3H;1-2H,(H,3,4,5);3*1-2H;20*1-2H3
InChIKeyZMTIHHDCSPZTPE-UHFFFAOYSA-N
MW1491.40 g/mol
LogP23.85
Rot. Bonds

About 3,4-dimethyl-1,2,4-triazole;ethane;oxadiazole;pyrazine;pyridazine;pyridine;pyrimidine;thiadiazole;1,2,4-thiadiazole;1,2,4-triazine;1,3,5-triazine;1H-1,2,4-triazole

3,4-dimethyl-1,2,4-triazole;ethane;oxadiazole;pyrazine;pyridazine;pyridine;pyrimidine;thiadiazole;1,2,4-thiadiazole;1,2,4-triazine;1,3,5-triazine;1H-1,2,4-triazole (PubChem CID 162163118) has the molecular formula C75H159N25OS2 and a molecular weight of 1491.40 g/mol. Its IUPAC name is 3,4-dimethyl-1,2,4-triazole;ethane;oxadiazole;pyrazine;pyridazine;pyridine;pyrimidine;thiadiazole;1,2,4-thiadiazole;1,2,4-triazine;1,3,5-triazine;1H-1,2,4-triazole.

Molecular Properties

Compound Name3,4-dimethyl-1,2,4-triazole;ethane;oxadiazole;pyrazine;pyridazine;pyridine;pyrimidine;thiadiazole;1,2,4-thiadiazole;1,2,4-triazine;1,3,5-triazine;1H-1,2,4-triazole
PubChem CID162163118
Molecular FormulaC75H159N25OS2
Molecular Weight1491.40 g/mol
Exact Mass1490.26
IUPAC Name3,4-dimethyl-1,2,4-triazole;ethane;oxadiazole;pyrazine;pyridazine;pyridine;pyrimidine;thiadiazole;1,2,4-thiadiazole;1,2,4-triazine;1,3,5-triazine;1H-1,2,4-triazole
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1nncn1C.c1ccncc1.c1ccnnc1.c1cnccn1.c1cncnc1.c1cnncn1.c1conn1.c1csnn1.c1nc[nH]n1.c1ncncn1.c1ncsn1
InChIInChI=1S/C5H5N.C4H7N3.3C4H4N2.2C3H3N3.C2H3N3.C2H2N2O.2C2H2N2S.20C2H6/c1-2-4-6-5-3-1;1-4-6-5-3-7(4)2;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;1-4-2-6-3-5-1;1-2-5-6-3-4-1;1-3-2-5-4-1;1-2-5-4-3-1;1-3-2-5-4-1;1-2-5-4-3-1;20*1-2/h1-5H;3H,1-2H3;3*1-4H;2*1-3H;1-2H,(H,3,4,5);3*1-2H;20*1-2H3
InChIKeyZMTIHHDCSPZTPE-UHFFFAOYSA-N
XLogP23.85
TPSA330.33 Ų
H-Bond Donors1
H-Bond Acceptors27
Rotatable Bonds
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001491.40
LogP ≤ 523.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1027

Analyze 3,4-dimethyl-1,2,4-triazole;ethane;oxadiazole;pyrazine;pyridazine;pyridine;pyrimidine;thiadiazole;1,2,4-thiadiazole;1,2,4-triazine;1,3,5-triazine;1H-1,2,4-triazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-1,2,4-triazole;ethane;oxadiazole;pyrazine;pyridazine;pyridine;pyrimidine;thiadiazole;1,2,4-thiadiazole;1,2,4-triazine;1,3,5-triazine;1H-1,2,4-triazole?
The IUPAC name of 3,4-dimethyl-1,2,4-triazole;ethane;oxadiazole;pyrazine;pyridazine;pyridine;pyrimidine;thiadiazole;1,2,4-thiadiazole;1,2,4-triazine;1,3,5-triazine;1H-1,2,4-triazole (CID 162163118) is 3,4-dimethyl-1,2,4-triazole;ethane;oxadiazole;pyrazine;pyridazine;pyridine;pyrimidine;thiadiazole;1,2,4-thiadiazole;1,2,4-triazine;1,3,5-triazine;1H-1,2,4-triazole.
What is the SMILES notation for 3,4-dimethyl-1,2,4-triazole;ethane;oxadiazole;pyrazine;pyridazine;pyridine;pyrimidine;thiadiazole;1,2,4-thiadiazole;1,2,4-triazine;1,3,5-triazine;1H-1,2,4-triazole?
The canonical SMILES for 3,4-dimethyl-1,2,4-triazole;ethane;oxadiazole;pyrazine;pyridazine;pyridine;pyrimidine;thiadiazole;1,2,4-thiadiazole;1,2,4-triazine;1,3,5-triazine;1H-1,2,4-triazole is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1nncn1C.c1ccncc1.c1ccnnc1.c1cnccn1.c1cncnc1.c1cnncn1.c1conn1.c1csnn1.c1nc[nH]n1.c1ncncn1.c1ncsn1.
What is the InChIKey of 3,4-dimethyl-1,2,4-triazole;ethane;oxadiazole;pyrazine;pyridazine;pyridine;pyrimidine;thiadiazole;1,2,4-thiadiazole;1,2,4-triazine;1,3,5-triazine;1H-1,2,4-triazole?
The InChIKey is ZMTIHHDCSPZTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N.C4H7N3.3C4H4N2.2C3H3N3.C2H3N3.C2H2N2O.2C2H2N2S.20C2H6/c1-2-4-6-5-3-1;1-4-6-5-3-7(4)2;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;1-4-2-6-3-5-1;1-2-5-6-3-4-1;1-3-2-5-4-1;1-2-5-4-3-1;1-3-2-5-4-1;1-2-5-4-3-1;20*1-2/h1-5H;3H,1-2H3;3*1-4H;2*1-3H;1-2H,(H,3,4,5);3*1-2H;20*1-2H3.
What are the key properties of 3,4-dimethyl-1,2,4-triazole;ethane;oxadiazole;pyrazine;pyridazine;pyridine;pyrimidine;thiadiazole;1,2,4-thiadiazole;1,2,4-triazine;1,3,5-triazine;1H-1,2,4-triazole?
3,4-dimethyl-1,2,4-triazole;ethane;oxadiazole;pyrazine;pyridazine;pyridine;pyrimidine;thiadiazole;1,2,4-thiadiazole;1,2,4-triazine;1,3,5-triazine;1H-1,2,4-triazole has a molecular weight of 1491.40 g/mol, XLogP of 23.85, 0 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1,2,4-triazole;ethane;oxadiazole;pyrazine;pyridazine;pyridine;pyrimidine;thiadiazole;1,2,4-thiadiazole;1,2,4-triazine;1,3,5-triazine;1H-1,2,4-triazole is sourced from PubChem (CID 162163118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).