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

C10H16ClN3O2S — CID 103167660

IUPAC5-(cyclobutylmethyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
SMILESCC(C)n1c(CC2CCC2)nnc1S(=O)(=O)Cl
InChIInChI=1S/C10H16ClN3O2S/c1-7(2)14-9(6-8-4-3-5-8)12-13-10(14)17(11,15)16/h7-8H,3-6H2,1-2H3
InChIKeyYMJKQVRBABYSAK-UHFFFAOYSA-N
MW277.78 g/mol
LogP2.13
Rot. Bonds4

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

5-(cyclobutylmethyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 103167660) has the molecular formula C10H16ClN3O2S and a molecular weight of 277.78 g/mol. Its IUPAC name is 5-(cyclobutylmethyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name5-(cyclobutylmethyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
PubChem CID103167660
Molecular FormulaC10H16ClN3O2S
Molecular Weight277.78 g/mol
Exact Mass277.07
IUPAC Name5-(cyclobutylmethyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
SMILESCC(C)n1c(CC2CCC2)nnc1S(=O)(=O)Cl
InChIInChI=1S/C10H16ClN3O2S/c1-7(2)14-9(6-8-4-3-5-8)12-13-10(14)17(11,15)16/h7-8H,3-6H2,1-2H3
InChIKeyYMJKQVRBABYSAK-UHFFFAOYSA-N
XLogP2.13
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.78
LogP ≤ 52.13
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-Cyclopropyl-5-(4,4-difluorocyclohexyl)-1,2,4-triazole-3-sulfonyl chloride
CID 104018824
5-(4,4-Difluorocyclohexyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride
CID 104019645
5-(4,4-Difluorocyclohexyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride
CID 104020205
5-(4,4-Difluorocyclohexyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonamide
CID 104020882
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
5-cyclobutyl-4-methyl-4H-1,2,4-triazole-3-sulfonyl fluoride
CID 165463003
4-ethyl-5-(2-methylbutyl)-4H-1,2,4-triazole-3-sulfonyl fluoride
CID 165463011

Frequently Asked Questions

What is the IUPAC name of 5-(cyclobutylmethyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 5-(cyclobutylmethyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride (CID 103167660) is 5-(cyclobutylmethyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 5-(cyclobutylmethyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 5-(cyclobutylmethyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride is CC(C)n1c(CC2CCC2)nnc1S(=O)(=O)Cl.
What is the InChIKey of 5-(cyclobutylmethyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is YMJKQVRBABYSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3O2S/c1-7(2)14-9(6-8-4-3-5-8)12-13-10(14)17(11,15)16/h7-8H,3-6H2,1-2H3.
What are the key properties of 5-(cyclobutylmethyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride?
5-(cyclobutylmethyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 277.78 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclobutylmethyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 103167660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).