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

C12H18ClN3O3S — CID 103167663

IUPAC4-cyclopropyl-5-[(3-ethoxycyclobutyl)methyl]-1,2,4-triazole-3-sulfonyl chloride
SMILESCCOC1CC(Cc2nnc(S(=O)(=O)Cl)n2C2CC2)C1
InChIInChI=1S/C12H18ClN3O3S/c1-2-19-10-5-8(6-10)7-11-14-15-12(20(13,17)18)16(11)9-3-4-9/h8-10H,2-7H2,1H3
InChIKeyZEOYAGALRDSZAN-UHFFFAOYSA-N
MW319.81 g/mol
LogP1.90
Rot. Bonds6

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

4-cyclopropyl-5-[(3-ethoxycyclobutyl)methyl]-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 103167663) has the molecular formula C12H18ClN3O3S and a molecular weight of 319.81 g/mol. Its IUPAC name is 4-cyclopropyl-5-[(3-ethoxycyclobutyl)methyl]-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name4-cyclopropyl-5-[(3-ethoxycyclobutyl)methyl]-1,2,4-triazole-3-sulfonyl chloride
PubChem CID103167663
Molecular FormulaC12H18ClN3O3S
Molecular Weight319.81 g/mol
Exact Mass319.08
IUPAC Name4-cyclopropyl-5-[(3-ethoxycyclobutyl)methyl]-1,2,4-triazole-3-sulfonyl chloride
SMILESCCOC1CC(Cc2nnc(S(=O)(=O)Cl)n2C2CC2)C1
InChIInChI=1S/C12H18ClN3O3S/c1-2-19-10-5-8(6-10)7-11-14-15-12(20(13,17)18)16(11)9-3-4-9/h8-10H,2-7H2,1H3
InChIKeyZEOYAGALRDSZAN-UHFFFAOYSA-N
XLogP1.90
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-5-[(3-ethoxycyclobutyl)methyl]-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 4-cyclopropyl-5-[(3-ethoxycyclobutyl)methyl]-1,2,4-triazole-3-sulfonyl chloride (CID 103167663) is 4-cyclopropyl-5-[(3-ethoxycyclobutyl)methyl]-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 4-cyclopropyl-5-[(3-ethoxycyclobutyl)methyl]-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 4-cyclopropyl-5-[(3-ethoxycyclobutyl)methyl]-1,2,4-triazole-3-sulfonyl chloride is CCOC1CC(Cc2nnc(S(=O)(=O)Cl)n2C2CC2)C1.
What is the InChIKey of 4-cyclopropyl-5-[(3-ethoxycyclobutyl)methyl]-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is ZEOYAGALRDSZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O3S/c1-2-19-10-5-8(6-10)7-11-14-15-12(20(13,17)18)16(11)9-3-4-9/h8-10H,2-7H2,1H3.
What are the key properties of 4-cyclopropyl-5-[(3-ethoxycyclobutyl)methyl]-1,2,4-triazole-3-sulfonyl chloride?
4-cyclopropyl-5-[(3-ethoxycyclobutyl)methyl]-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 319.81 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-[(3-ethoxycyclobutyl)methyl]-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 103167663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).