1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2-isocyanatoazepane

C10H14BrN5O3S — CID 106466729

IUPAC1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2-isocyanatoazepane
SMILESCn1nnc(Br)c1S(=O)(=O)N1CCCCCC1N=C=O
InChIInChI=1S/C10H14BrN5O3S/c1-15-10(9(11)13-14-15)20(18,19)16-6-4-2-3-5-8(16)12-7-17/h8H,2-6H2,1H3
InChIKeyJWABHTHTHPLNTQ-UHFFFAOYSA-N
MW364.23 g/mol
LogP0.80
Rot. Bonds3

About 1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2-isocyanatoazepane

1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2-isocyanatoazepane (PubChem CID 106466729) has the molecular formula C10H14BrN5O3S and a molecular weight of 364.23 g/mol. Its IUPAC name is 1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2-isocyanatoazepane.

Molecular Properties

Compound Name1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2-isocyanatoazepane
PubChem CID106466729
Molecular FormulaC10H14BrN5O3S
Molecular Weight364.23 g/mol
Exact Mass363.00
IUPAC Name1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2-isocyanatoazepane
SMILESCn1nnc(Br)c1S(=O)(=O)N1CCCCCC1N=C=O
InChIInChI=1S/C10H14BrN5O3S/c1-15-10(9(11)13-14-15)20(18,19)16-6-4-2-3-5-8(16)12-7-17/h8H,2-6H2,1H3
InChIKeyJWABHTHTHPLNTQ-UHFFFAOYSA-N
XLogP0.80
TPSA97.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.23
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-(bromomethyl)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine
CID 106468408
1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 106468138
(2R)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpyrrolidine-2-carboxylic acid
CID 106465832
2-isocyanato-1-(2-methylpyrazol-3-yl)sulfonylpiperidine
CID 104709999
1-cyclopropylsulfonyl-2-isocyanatoazepane
CID 64564256
1-cyclopentylsulfonyl-2-isocyanatoazepane
CID 105361219
2-isocyanato-1-(4-methylphenyl)sulfonylazepane
CID 64562696
1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine-3-carbothioamide
CID 106466551
4-[1-(5-bromo-3-methyltriazol-4-yl)sulfonylpyrrolidin-2-yl]pyridine
CID 106467625
1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2-methylpiperidine-4-carboxylic acid
CID 106742367
1-tert-butylsulfonyl-2-isocyanatopiperidine
CID 63687500
4-(bromomethyl)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine
CID 106468404

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2-isocyanatoazepane?
The IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2-isocyanatoazepane (CID 106466729) is 1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2-isocyanatoazepane.
What is the SMILES notation for 1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2-isocyanatoazepane?
The canonical SMILES for 1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2-isocyanatoazepane is Cn1nnc(Br)c1S(=O)(=O)N1CCCCCC1N=C=O.
What is the InChIKey of 1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2-isocyanatoazepane?
The InChIKey is JWABHTHTHPLNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN5O3S/c1-15-10(9(11)13-14-15)20(18,19)16-6-4-2-3-5-8(16)12-7-17/h8H,2-6H2,1H3.
What are the key properties of 1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2-isocyanatoazepane?
1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2-isocyanatoazepane has a molecular weight of 364.23 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2-isocyanatoazepane is sourced from PubChem (CID 106466729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).