methyl (1,3,4,5-tetramethylpyrrol-2-yl) sulfite;1-methyl-1,2,4-triazole

C12H20N4O3S — CID 160876110

IUPACmethyl (1,3,4,5-tetramethylpyrrol-2-yl) sulfite;1-methyl-1,2,4-triazole
SMILESCOS(=O)Oc1c(C)c(C)c(C)n1C.Cn1cncn1
InChIInChI=1S/C9H15NO3S.C3H5N3/c1-6-7(2)9(10(4)8(6)3)13-14(11)12-5;1-6-3-4-2-5-6/h1-5H3;2-3H,1H3
InChIKeySMKJMQPKIKWQFV-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.37
Rot. Bonds3

About methyl (1,3,4,5-tetramethylpyrrol-2-yl) sulfite;1-methyl-1,2,4-triazole

methyl (1,3,4,5-tetramethylpyrrol-2-yl) sulfite;1-methyl-1,2,4-triazole (PubChem CID 160876110) has the molecular formula C12H20N4O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is methyl (1,3,4,5-tetramethylpyrrol-2-yl) sulfite;1-methyl-1,2,4-triazole.

Molecular Properties

Compound Namemethyl (1,3,4,5-tetramethylpyrrol-2-yl) sulfite;1-methyl-1,2,4-triazole
PubChem CID160876110
Molecular FormulaC12H20N4O3S
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC Namemethyl (1,3,4,5-tetramethylpyrrol-2-yl) sulfite;1-methyl-1,2,4-triazole
SMILESCOS(=O)Oc1c(C)c(C)c(C)n1C.Cn1cncn1
InChIInChI=1S/C9H15NO3S.C3H5N3/c1-6-7(2)9(10(4)8(6)3)13-14(11)12-5;1-6-3-4-2-5-6/h1-5H3;2-3H,1H3
InChIKeySMKJMQPKIKWQFV-UHFFFAOYSA-N
XLogP1.37
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (1,3,4,5-tetramethylpyrrol-2-yl) sulfite;1-methyl-1,2,4-triazole?
The IUPAC name of methyl (1,3,4,5-tetramethylpyrrol-2-yl) sulfite;1-methyl-1,2,4-triazole (CID 160876110) is methyl (1,3,4,5-tetramethylpyrrol-2-yl) sulfite;1-methyl-1,2,4-triazole.
What is the SMILES notation for methyl (1,3,4,5-tetramethylpyrrol-2-yl) sulfite;1-methyl-1,2,4-triazole?
The canonical SMILES for methyl (1,3,4,5-tetramethylpyrrol-2-yl) sulfite;1-methyl-1,2,4-triazole is COS(=O)Oc1c(C)c(C)c(C)n1C.Cn1cncn1.
What is the InChIKey of methyl (1,3,4,5-tetramethylpyrrol-2-yl) sulfite;1-methyl-1,2,4-triazole?
The InChIKey is SMKJMQPKIKWQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S.C3H5N3/c1-6-7(2)9(10(4)8(6)3)13-14(11)12-5;1-6-3-4-2-5-6/h1-5H3;2-3H,1H3.
What are the key properties of methyl (1,3,4,5-tetramethylpyrrol-2-yl) sulfite;1-methyl-1,2,4-triazole?
methyl (1,3,4,5-tetramethylpyrrol-2-yl) sulfite;1-methyl-1,2,4-triazole has a molecular weight of 300.38 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1,3,4,5-tetramethylpyrrol-2-yl) sulfite;1-methyl-1,2,4-triazole is sourced from PubChem (CID 160876110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).