5-[(3-ethoxycyclobutyl)methyl]-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride

C12H20ClN3O3S — CID 103167661

IUPAC5-[(3-ethoxycyclobutyl)methyl]-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
SMILESCCOC1CC(Cc2nnc(S(=O)(=O)Cl)n2C(C)C)C1
InChIInChI=1S/C12H20ClN3O3S/c1-4-19-10-5-9(6-10)7-11-14-15-12(20(13,17)18)16(11)8(2)3/h8-10H,4-7H2,1-3H3
InChIKeyZZIGZKCYPMTVLD-UHFFFAOYSA-N
MW321.83 g/mol
LogP2.14
Rot. Bonds6

About 5-[(3-ethoxycyclobutyl)methyl]-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride

5-[(3-ethoxycyclobutyl)methyl]-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 103167661) has the molecular formula C12H20ClN3O3S and a molecular weight of 321.83 g/mol. Its IUPAC name is 5-[(3-ethoxycyclobutyl)methyl]-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name5-[(3-ethoxycyclobutyl)methyl]-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
PubChem CID103167661
Molecular FormulaC12H20ClN3O3S
Molecular Weight321.83 g/mol
Exact Mass321.09
IUPAC Name5-[(3-ethoxycyclobutyl)methyl]-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
SMILESCCOC1CC(Cc2nnc(S(=O)(=O)Cl)n2C(C)C)C1
InChIInChI=1S/C12H20ClN3O3S/c1-4-19-10-5-9(6-10)7-11-14-15-12(20(13,17)18)16(11)8(2)3/h8-10H,4-7H2,1-3H3
InChIKeyZZIGZKCYPMTVLD-UHFFFAOYSA-N
XLogP2.14
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-ethyl-5-(3-methoxycyclobutyl)-4H-1,2,4-triazole-3-sulfonyl fluoride
CID 165488396
3-[(3-Ethoxycyclobutyl)methyl]-4-propan-2-yl-1,2,4-triazole
CID 103167585
3-(Chloromethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-propan-2-yl-1,2,4-triazole
CID 103167601
3-(Bromomethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-propan-2-yl-1,2,4-triazole
CID 103167615
5-(Cyclobutylmethyl)-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 103167658
5-[(3-Ethoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 103167659
5-(Cyclobutylmethyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
CID 103167660
4-Cyclopropyl-5-[(3-ethoxycyclobutyl)methyl]-1,2,4-triazole-3-sulfonyl chloride
CID 103167663
4-Tert-butyl-5-[(3-ethoxycyclobutyl)methyl]-1,2,4-triazole-3-sulfonyl chloride
CID 103167665
5-[(3-Ethoxycyclobutyl)methyl]-4-ethyl-1,2,4-triazole-3-sulfonyl chloride
CID 103167667
5-(Cyclobutylmethyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride
CID 103167668
5-[(3-Ethoxycyclobutyl)methyl]-4-propyl-1,2,4-triazole-3-sulfonyl chloride
CID 103167669

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethoxycyclobutyl)methyl]-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 5-[(3-ethoxycyclobutyl)methyl]-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride (CID 103167661) is 5-[(3-ethoxycyclobutyl)methyl]-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 5-[(3-ethoxycyclobutyl)methyl]-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 5-[(3-ethoxycyclobutyl)methyl]-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride is CCOC1CC(Cc2nnc(S(=O)(=O)Cl)n2C(C)C)C1.
What is the InChIKey of 5-[(3-ethoxycyclobutyl)methyl]-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is ZZIGZKCYPMTVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O3S/c1-4-19-10-5-9(6-10)7-11-14-15-12(20(13,17)18)16(11)8(2)3/h8-10H,4-7H2,1-3H3.
What are the key properties of 5-[(3-ethoxycyclobutyl)methyl]-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride?
5-[(3-ethoxycyclobutyl)methyl]-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 321.83 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethoxycyclobutyl)methyl]-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 103167661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).