4-(cyclopropylamino)-N-(5,6-dimethyl-1,2,4-triazin-3-yl)butane-1-sulfonamide

C12H21N5O2S — CID 106083017

IUPAC4-(cyclopropylamino)-N-(5,6-dimethyl-1,2,4-triazin-3-yl)butane-1-sulfonamide
SMILESCc1nnc(NS(=O)(=O)CCCCNC2CC2)nc1C
InChIInChI=1S/C12H21N5O2S/c1-9-10(2)15-16-12(14-9)17-20(18,19)8-4-3-7-13-11-5-6-11/h11,13H,3-8H2,1-2H3,(H,14,16,17)
InChIKeyNKKNQSRDDDUVNY-UHFFFAOYSA-N
MW299.40 g/mol
LogP0.76
Rot. Bonds8

About 4-(cyclopropylamino)-N-(5,6-dimethyl-1,2,4-triazin-3-yl)butane-1-sulfonamide

4-(cyclopropylamino)-N-(5,6-dimethyl-1,2,4-triazin-3-yl)butane-1-sulfonamide (PubChem CID 106083017) has the molecular formula C12H21N5O2S and a molecular weight of 299.40 g/mol. Its IUPAC name is 4-(cyclopropylamino)-N-(5,6-dimethyl-1,2,4-triazin-3-yl)butane-1-sulfonamide.

Molecular Properties

Compound Name4-(cyclopropylamino)-N-(5,6-dimethyl-1,2,4-triazin-3-yl)butane-1-sulfonamide
PubChem CID106083017
Molecular FormulaC12H21N5O2S
Molecular Weight299.40 g/mol
Exact Mass299.14
IUPAC Name4-(cyclopropylamino)-N-(5,6-dimethyl-1,2,4-triazin-3-yl)butane-1-sulfonamide
SMILESCc1nnc(NS(=O)(=O)CCCCNC2CC2)nc1C
InChIInChI=1S/C12H21N5O2S/c1-9-10(2)15-16-12(14-9)17-20(18,19)8-4-3-7-13-11-5-6-11/h11,13H,3-8H2,1-2H3,(H,14,16,17)
InChIKeyNKKNQSRDDDUVNY-UHFFFAOYSA-N
XLogP0.76
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106082965
3-chloro-N-(5,6-dimethyl-1,2,4-triazin-3-yl)propane-1-sulfonamide
CID 114389008
4-(cyclopropylamino)-N-(2,6-dimethyl-3-pyridinyl)butane-1-sulfonamide
CID 106071188
4-(cyclopropylamino)-N-(1,2,4-triazin-3-yl)butane-1-sulfonamide
CID 114142213
N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-piperidin-2-ylethanesulfonamide
CID 114388291
4-(cyclopropylamino)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]butane-1-sulfonamide
CID 79238581
4-(cyclopropylamino)-N-(3,3-dimethylbutyl)butane-1-sulfonamide
CID 114142377
4-(cyclopropylamino)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]butane-1-sulfonamide
CID 106410697
4-(cyclopropylamino)-N-(4-methoxybutyl)butane-1-sulfonamide
CID 106054130
4-(cyclopropylamino)-N-(6-methoxy-3-pyridinyl)butane-1-sulfonamide
CID 106059988
4-(cyclopropylamino)-N-[2-(dimethylamino)phenyl]butane-1-sulfonamide
CID 106005891
N-(3-bromo-5-methylphenyl)-3-(cyclopropylamino)propane-1-sulfonamide
CID 106089298

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-N-(5,6-dimethyl-1,2,4-triazin-3-yl)butane-1-sulfonamide?
The IUPAC name of 4-(cyclopropylamino)-N-(5,6-dimethyl-1,2,4-triazin-3-yl)butane-1-sulfonamide (CID 106083017) is 4-(cyclopropylamino)-N-(5,6-dimethyl-1,2,4-triazin-3-yl)butane-1-sulfonamide.
What is the SMILES notation for 4-(cyclopropylamino)-N-(5,6-dimethyl-1,2,4-triazin-3-yl)butane-1-sulfonamide?
The canonical SMILES for 4-(cyclopropylamino)-N-(5,6-dimethyl-1,2,4-triazin-3-yl)butane-1-sulfonamide is Cc1nnc(NS(=O)(=O)CCCCNC2CC2)nc1C.
What is the InChIKey of 4-(cyclopropylamino)-N-(5,6-dimethyl-1,2,4-triazin-3-yl)butane-1-sulfonamide?
The InChIKey is NKKNQSRDDDUVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2S/c1-9-10(2)15-16-12(14-9)17-20(18,19)8-4-3-7-13-11-5-6-11/h11,13H,3-8H2,1-2H3,(H,14,16,17).
What are the key properties of 4-(cyclopropylamino)-N-(5,6-dimethyl-1,2,4-triazin-3-yl)butane-1-sulfonamide?
4-(cyclopropylamino)-N-(5,6-dimethyl-1,2,4-triazin-3-yl)butane-1-sulfonamide has a molecular weight of 299.40 g/mol, XLogP of 0.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylamino)-N-(5,6-dimethyl-1,2,4-triazin-3-yl)butane-1-sulfonamide is sourced from PubChem (CID 106083017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).