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

C11H18ClN3O2S — CID 103167672

IUPAC5-(cyclobutylmethyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride
SMILESCC(C)Cn1c(CC2CCC2)nnc1S(=O)(=O)Cl
InChIInChI=1S/C11H18ClN3O2S/c1-8(2)7-15-10(6-9-4-3-5-9)13-14-11(15)18(12,16)17/h8-9H,3-7H2,1-2H3
InChIKeyKGNNKLHGAHLJJJ-UHFFFAOYSA-N
MW291.80 g/mol
LogP2.20
Rot. Bonds5

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

5-(cyclobutylmethyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 103167672) has the molecular formula C11H18ClN3O2S and a molecular weight of 291.80 g/mol. Its IUPAC name is 5-(cyclobutylmethyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name5-(cyclobutylmethyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride
PubChem CID103167672
Molecular FormulaC11H18ClN3O2S
Molecular Weight291.80 g/mol
Exact Mass291.08
IUPAC Name5-(cyclobutylmethyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride
SMILESCC(C)Cn1c(CC2CCC2)nnc1S(=O)(=O)Cl
InChIInChI=1S/C11H18ClN3O2S/c1-8(2)7-15-10(6-9-4-3-5-9)13-14-11(15)18(12,16)17/h8-9H,3-7H2,1-2H3
InChIKeyKGNNKLHGAHLJJJ-UHFFFAOYSA-N
XLogP2.20
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.80
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4,4-Difluorocyclohexyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
CID 104018554
4-Ethyl-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-triazole-3-sulfonyl chloride
CID 104019391
4-Ethyl-5-[4-(trifluoromethyl)cyclohexyl]-1,2,4-triazole-3-sulfonyl chloride
CID 104019394
5-(4,4-Difluorocyclohexyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride
CID 104019645
5-(4,4-Difluorocyclohexyl)-4-methyl-1,2,4-triazole-3-sulfonyl chloride
CID 104019915
5-(4,4-Difluorocyclohexyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride
CID 104020205
4-(2-Methylpropyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-sulfonyl chloride
CID 104020318
5-(4,4-Difluorocyclohexyl)-4-ethyl-1,2,4-triazole-3-sulfonyl chloride
CID 113366130
5-(3,3-Difluorocyclohexyl)-4-ethyl-1,2,4-triazole-3-sulfonyl chloride
CID 114226824
5-(3,3-Difluorocyclohexyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride
CID 114226825
5-(3,3-Difluorocyclopentyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride
CID 114226826
5-(2-methylpropyl)-4-propyl-4H-1,2,4-triazole-3-sulfonyl fluoride
CID 165462959

Frequently Asked Questions

What is the IUPAC name of 5-(cyclobutylmethyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 5-(cyclobutylmethyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride (CID 103167672) is 5-(cyclobutylmethyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 5-(cyclobutylmethyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 5-(cyclobutylmethyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride is CC(C)Cn1c(CC2CCC2)nnc1S(=O)(=O)Cl.
What is the InChIKey of 5-(cyclobutylmethyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is KGNNKLHGAHLJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O2S/c1-8(2)7-15-10(6-9-4-3-5-9)13-14-11(15)18(12,16)17/h8-9H,3-7H2,1-2H3.
What are the key properties of 5-(cyclobutylmethyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride?
5-(cyclobutylmethyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 291.80 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclobutylmethyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 103167672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).