5-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)-3-methyltriazole-4-sulfonamide

C10H18BrClN4O2S — CID 106356549

IUPAC5-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)-3-methyltriazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)NC(CCCl)C(C)(C)C
InChIInChI=1S/C10H18BrClN4O2S/c1-10(2,3)7(5-6-12)14-19(17,18)9-8(11)13-15-16(9)4/h7,14H,5-6H2,1-4H3
InChIKeyXFOGENLGFVMTDU-UHFFFAOYSA-N
MW373.70 g/mol
LogP1.90
Rot. Bonds5

About 5-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)-3-methyltriazole-4-sulfonamide

5-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)-3-methyltriazole-4-sulfonamide (PubChem CID 106356549) has the molecular formula C10H18BrClN4O2S and a molecular weight of 373.70 g/mol. Its IUPAC name is 5-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)-3-methyltriazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)-3-methyltriazole-4-sulfonamide
PubChem CID106356549
Molecular FormulaC10H18BrClN4O2S
Molecular Weight373.70 g/mol
Exact Mass372.00
IUPAC Name5-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)-3-methyltriazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)NC(CCCl)C(C)(C)C
InChIInChI=1S/C10H18BrClN4O2S/c1-10(2,3)7(5-6-12)14-19(17,18)9-8(11)13-15-16(9)4/h7,14H,5-6H2,1-4H3
InChIKeyXFOGENLGFVMTDU-UHFFFAOYSA-N
XLogP1.90
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.70
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)-3-methyltriazole-4-sulfonamide?
The IUPAC name of 5-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)-3-methyltriazole-4-sulfonamide (CID 106356549) is 5-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)-3-methyltriazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)-3-methyltriazole-4-sulfonamide?
The canonical SMILES for 5-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)-3-methyltriazole-4-sulfonamide is Cn1nnc(Br)c1S(=O)(=O)NC(CCCl)C(C)(C)C.
What is the InChIKey of 5-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)-3-methyltriazole-4-sulfonamide?
The InChIKey is XFOGENLGFVMTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrClN4O2S/c1-10(2,3)7(5-6-12)14-19(17,18)9-8(11)13-15-16(9)4/h7,14H,5-6H2,1-4H3.
What are the key properties of 5-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)-3-methyltriazole-4-sulfonamide?
5-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)-3-methyltriazole-4-sulfonamide has a molecular weight of 373.70 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)-3-methyltriazole-4-sulfonamide is sourced from PubChem (CID 106356549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).