4-tert-butyl-5-(cyclobutylmethyl)-1,2,4-triazole-3-sulfonyl chloride

C11H18ClN3O2S — CID 103167664

IUPAC4-tert-butyl-5-(cyclobutylmethyl)-1,2,4-triazole-3-sulfonyl chloride
SMILESCC(C)(C)n1c(CC2CCC2)nnc1S(=O)(=O)Cl
InChIInChI=1S/C11H18ClN3O2S/c1-11(2,3)15-9(7-8-5-4-6-8)13-14-10(15)18(12,16)17/h8H,4-7H2,1-3H3
InChIKeyHKVGPRZJWLLWPN-UHFFFAOYSA-N
MW291.80 g/mol
LogP2.30
Rot. Bonds3

About 4-tert-butyl-5-(cyclobutylmethyl)-1,2,4-triazole-3-sulfonyl chloride

4-tert-butyl-5-(cyclobutylmethyl)-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 103167664) has the molecular formula C11H18ClN3O2S and a molecular weight of 291.80 g/mol. Its IUPAC name is 4-tert-butyl-5-(cyclobutylmethyl)-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name4-tert-butyl-5-(cyclobutylmethyl)-1,2,4-triazole-3-sulfonyl chloride
PubChem CID103167664
Molecular FormulaC11H18ClN3O2S
Molecular Weight291.80 g/mol
Exact Mass291.08
IUPAC Name4-tert-butyl-5-(cyclobutylmethyl)-1,2,4-triazole-3-sulfonyl chloride
SMILESCC(C)(C)n1c(CC2CCC2)nnc1S(=O)(=O)Cl
InChIInChI=1S/C11H18ClN3O2S/c1-11(2,3)15-9(7-8-5-4-6-8)13-14-10(15)18(12,16)17/h8H,4-7H2,1-3H3
InChIKeyHKVGPRZJWLLWPN-UHFFFAOYSA-N
XLogP2.30
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.80
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-(cyclobutylmethyl)-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 4-tert-butyl-5-(cyclobutylmethyl)-1,2,4-triazole-3-sulfonyl chloride (CID 103167664) is 4-tert-butyl-5-(cyclobutylmethyl)-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 4-tert-butyl-5-(cyclobutylmethyl)-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 4-tert-butyl-5-(cyclobutylmethyl)-1,2,4-triazole-3-sulfonyl chloride is CC(C)(C)n1c(CC2CCC2)nnc1S(=O)(=O)Cl.
What is the InChIKey of 4-tert-butyl-5-(cyclobutylmethyl)-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is HKVGPRZJWLLWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O2S/c1-11(2,3)15-9(7-8-5-4-6-8)13-14-10(15)18(12,16)17/h8H,4-7H2,1-3H3.
What are the key properties of 4-tert-butyl-5-(cyclobutylmethyl)-1,2,4-triazole-3-sulfonyl chloride?
4-tert-butyl-5-(cyclobutylmethyl)-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 291.80 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-(cyclobutylmethyl)-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 103167664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).