4-tert-butyl-5-[(1-methoxycyclobutyl)methyl]-1,2,4-triazole-3-sulfonyl chloride

C12H20ClN3O3S — CID 103558705

IUPAC4-tert-butyl-5-[(1-methoxycyclobutyl)methyl]-1,2,4-triazole-3-sulfonyl chloride
SMILESCOC1(Cc2nnc(S(=O)(=O)Cl)n2C(C)(C)C)CCC1
InChIInChI=1S/C12H20ClN3O3S/c1-11(2,3)16-9(8-12(19-4)6-5-7-12)14-15-10(16)20(13,17)18/h5-8H2,1-4H3
InChIKeyXNTLTDFMUMLDCI-UHFFFAOYSA-N
MW321.83 g/mol
LogP2.07
Rot. Bonds4

About 4-tert-butyl-5-[(1-methoxycyclobutyl)methyl]-1,2,4-triazole-3-sulfonyl chloride

4-tert-butyl-5-[(1-methoxycyclobutyl)methyl]-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 103558705) has the molecular formula C12H20ClN3O3S and a molecular weight of 321.83 g/mol. Its IUPAC name is 4-tert-butyl-5-[(1-methoxycyclobutyl)methyl]-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name4-tert-butyl-5-[(1-methoxycyclobutyl)methyl]-1,2,4-triazole-3-sulfonyl chloride
PubChem CID103558705
Molecular FormulaC12H20ClN3O3S
Molecular Weight321.83 g/mol
Exact Mass321.09
IUPAC Name4-tert-butyl-5-[(1-methoxycyclobutyl)methyl]-1,2,4-triazole-3-sulfonyl chloride
SMILESCOC1(Cc2nnc(S(=O)(=O)Cl)n2C(C)(C)C)CCC1
InChIInChI=1S/C12H20ClN3O3S/c1-11(2,3)16-9(8-12(19-4)6-5-7-12)14-15-10(16)20(13,17)18/h5-8H2,1-4H3
InChIKeyXNTLTDFMUMLDCI-UHFFFAOYSA-N
XLogP2.07
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-[(1-methoxycyclobutyl)methyl]-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 4-tert-butyl-5-[(1-methoxycyclobutyl)methyl]-1,2,4-triazole-3-sulfonyl chloride (CID 103558705) is 4-tert-butyl-5-[(1-methoxycyclobutyl)methyl]-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 4-tert-butyl-5-[(1-methoxycyclobutyl)methyl]-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 4-tert-butyl-5-[(1-methoxycyclobutyl)methyl]-1,2,4-triazole-3-sulfonyl chloride is COC1(Cc2nnc(S(=O)(=O)Cl)n2C(C)(C)C)CCC1.
What is the InChIKey of 4-tert-butyl-5-[(1-methoxycyclobutyl)methyl]-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is XNTLTDFMUMLDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O3S/c1-11(2,3)16-9(8-12(19-4)6-5-7-12)14-15-10(16)20(13,17)18/h5-8H2,1-4H3.
What are the key properties of 4-tert-butyl-5-[(1-methoxycyclobutyl)methyl]-1,2,4-triazole-3-sulfonyl chloride?
4-tert-butyl-5-[(1-methoxycyclobutyl)methyl]-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 321.83 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-[(1-methoxycyclobutyl)methyl]-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 103558705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).