5-bromo-3-methyl-N-prop-2-enyl-N-propyltriazole-4-sulfonamide

C9H15BrN4O2S — CID 106468130

IUPAC5-bromo-3-methyl-N-prop-2-enyl-N-propyltriazole-4-sulfonamide
SMILESC=CCN(CCC)S(=O)(=O)c1c(Br)nnn1C
InChIInChI=1S/C9H15BrN4O2S/c1-4-6-14(7-5-2)17(15,16)9-8(10)11-12-13(9)3/h4H,1,5-7H2,2-3H3
InChIKeyMJPAAKFATTYTNW-UHFFFAOYSA-N
MW323.22 g/mol
LogP1.16
Rot. Bonds6

About 5-bromo-3-methyl-N-prop-2-enyl-N-propyltriazole-4-sulfonamide

5-bromo-3-methyl-N-prop-2-enyl-N-propyltriazole-4-sulfonamide (PubChem CID 106468130) has the molecular formula C9H15BrN4O2S and a molecular weight of 323.22 g/mol. Its IUPAC name is 5-bromo-3-methyl-N-prop-2-enyl-N-propyltriazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-3-methyl-N-prop-2-enyl-N-propyltriazole-4-sulfonamide
PubChem CID106468130
Molecular FormulaC9H15BrN4O2S
Molecular Weight323.22 g/mol
Exact Mass322.01
IUPAC Name5-bromo-3-methyl-N-prop-2-enyl-N-propyltriazole-4-sulfonamide
SMILESC=CCN(CCC)S(=O)(=O)c1c(Br)nnn1C
InChIInChI=1S/C9H15BrN4O2S/c1-4-6-14(7-5-2)17(15,16)9-8(10)11-12-13(9)3/h4H,1,5-7H2,2-3H3
InChIKeyMJPAAKFATTYTNW-UHFFFAOYSA-N
XLogP1.16
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(5-bromo-3-methyltriazol-4-yl)sulfonyl-propylamino]acetate
CID 106467198
5-bromo-N,3-dimethyl-N-pent-4-enyltriazole-4-sulfonamide
CID 106468229
5-bromo-3-methyl-N-(piperidin-3-ylmethyl)-N-propyltriazole-4-sulfonamide
CID 106631322
5-bromo-N-ethyl-N-(2-ethylbutyl)-3-methyltriazole-4-sulfonamide
CID 106467629
5-bromo-N-(2-hydroxyethyl)-3-methyl-N-(2,2,2-trifluoroethyl)triazole-4-sulfonamide
CID 106467538
5-bromo-N-butyl-3-methyl-N-(pyrrolidin-2-ylmethyl)triazole-4-sulfonamide
CID 106609031
5-bromo-N-(2-hydroxyethyl)-N-(2-methoxyethyl)-3-methyltriazole-4-sulfonamide
CID 103354592
2-[(5-bromo-3-methyltriazol-4-yl)sulfonyl-ethylamino]-N-ethylacetamide
CID 106467501
3-[(5-bromo-3-methyltriazol-4-yl)sulfonyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide
CID 106468313
5-bromo-N-but-3-enyl-3-methyltriazole-4-sulfonamide
CID 106466294
5-bromo-N-(2-cyanoethyl)-N,3-dimethyltriazole-4-sulfonamide
CID 106466354
2-[(5-bromo-3-methyltriazol-4-yl)sulfonyl-(2-methoxyethyl)amino]-N,N-dimethylacetamide
CID 106467757

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-N-prop-2-enyl-N-propyltriazole-4-sulfonamide?
The IUPAC name of 5-bromo-3-methyl-N-prop-2-enyl-N-propyltriazole-4-sulfonamide (CID 106468130) is 5-bromo-3-methyl-N-prop-2-enyl-N-propyltriazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-3-methyl-N-prop-2-enyl-N-propyltriazole-4-sulfonamide?
The canonical SMILES for 5-bromo-3-methyl-N-prop-2-enyl-N-propyltriazole-4-sulfonamide is C=CCN(CCC)S(=O)(=O)c1c(Br)nnn1C.
What is the InChIKey of 5-bromo-3-methyl-N-prop-2-enyl-N-propyltriazole-4-sulfonamide?
The InChIKey is MJPAAKFATTYTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN4O2S/c1-4-6-14(7-5-2)17(15,16)9-8(10)11-12-13(9)3/h4H,1,5-7H2,2-3H3.
What are the key properties of 5-bromo-3-methyl-N-prop-2-enyl-N-propyltriazole-4-sulfonamide?
5-bromo-3-methyl-N-prop-2-enyl-N-propyltriazole-4-sulfonamide has a molecular weight of 323.22 g/mol, XLogP of 1.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-N-prop-2-enyl-N-propyltriazole-4-sulfonamide is sourced from PubChem (CID 106468130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).