1-[2-(propylamino)ethyl]-N-(1H-1,2,4-triazol-5-ylmethyl)pyrazole-4-sulfonamide

C11H19N7O2S — CID 106013151

IUPAC1-[2-(propylamino)ethyl]-N-(1H-1,2,4-triazol-5-ylmethyl)pyrazole-4-sulfonamide
SMILESCCCNCCn1cc(S(=O)(=O)NCc2ncn[nH]2)cn1
InChIInChI=1S/C11H19N7O2S/c1-2-3-12-4-5-18-8-10(6-15-18)21(19,20)16-7-11-13-9-14-17-11/h6,8-9,12,16H,2-5,7H2,1H3,(H,13,14,17)
InChIKeyPJSYHIPPWGOXJC-UHFFFAOYSA-N
MW313.39 g/mol
LogP-0.52
Rot. Bonds9

About 1-[2-(propylamino)ethyl]-N-(1H-1,2,4-triazol-5-ylmethyl)pyrazole-4-sulfonamide

1-[2-(propylamino)ethyl]-N-(1H-1,2,4-triazol-5-ylmethyl)pyrazole-4-sulfonamide (PubChem CID 106013151) has the molecular formula C11H19N7O2S and a molecular weight of 313.39 g/mol. Its IUPAC name is 1-[2-(propylamino)ethyl]-N-(1H-1,2,4-triazol-5-ylmethyl)pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-[2-(propylamino)ethyl]-N-(1H-1,2,4-triazol-5-ylmethyl)pyrazole-4-sulfonamide
PubChem CID106013151
Molecular FormulaC11H19N7O2S
Molecular Weight313.39 g/mol
Exact Mass313.13
IUPAC Name1-[2-(propylamino)ethyl]-N-(1H-1,2,4-triazol-5-ylmethyl)pyrazole-4-sulfonamide
SMILESCCCNCCn1cc(S(=O)(=O)NCc2ncn[nH]2)cn1
InChIInChI=1S/C11H19N7O2S/c1-2-3-12-4-5-18-8-10(6-15-18)21(19,20)16-7-11-13-9-14-17-11/h6,8-9,12,16H,2-5,7H2,1H3,(H,13,14,17)
InChIKeyPJSYHIPPWGOXJC-UHFFFAOYSA-N
XLogP-0.52
TPSA117.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(1H-imidazol-2-ylmethyl)-1-[2-(propylamino)ethyl]pyrazole-4-sulfonamide
CID 106069221
4-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64531603
1-(2-aminoethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazole-4-sulfonamide
CID 106068103
5-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-2-sulfonamide
CID 106013375
3-[4-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]pyrazol-1-yl]propanoic acid
CID 64548195
3-(propylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide
CID 114137262
1-[2-(ethylamino)ethyl]-N-pentylpyrazole-4-sulfonamide
CID 106058154
N-(2-methylsulfanylethyl)-1-[3-(propylamino)propyl]pyrazole-4-sulfonamide
CID 106063821
1-[2-(ethylamino)ethyl]-N-[(5-methyl-1,3-oxazol-2-yl)methyl]pyrazole-4-sulfonamide
CID 106378170
N-(2-ethoxyethyl)-1-[3-(propylamino)propyl]pyrazole-4-sulfonamide
CID 106020171
1-[2-(propylamino)ethyl]-N-thiophen-3-ylpyrazole-4-sulfonamide
CID 106069903
1-[2-(ethylamino)ethyl]-N-(1,2-oxazol-5-ylmethyl)pyrazole-4-sulfonamide
CID 106423967

Frequently Asked Questions

What is the IUPAC name of 1-[2-(propylamino)ethyl]-N-(1H-1,2,4-triazol-5-ylmethyl)pyrazole-4-sulfonamide?
The IUPAC name of 1-[2-(propylamino)ethyl]-N-(1H-1,2,4-triazol-5-ylmethyl)pyrazole-4-sulfonamide (CID 106013151) is 1-[2-(propylamino)ethyl]-N-(1H-1,2,4-triazol-5-ylmethyl)pyrazole-4-sulfonamide.
What is the SMILES notation for 1-[2-(propylamino)ethyl]-N-(1H-1,2,4-triazol-5-ylmethyl)pyrazole-4-sulfonamide?
The canonical SMILES for 1-[2-(propylamino)ethyl]-N-(1H-1,2,4-triazol-5-ylmethyl)pyrazole-4-sulfonamide is CCCNCCn1cc(S(=O)(=O)NCc2ncn[nH]2)cn1.
What is the InChIKey of 1-[2-(propylamino)ethyl]-N-(1H-1,2,4-triazol-5-ylmethyl)pyrazole-4-sulfonamide?
The InChIKey is PJSYHIPPWGOXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N7O2S/c1-2-3-12-4-5-18-8-10(6-15-18)21(19,20)16-7-11-13-9-14-17-11/h6,8-9,12,16H,2-5,7H2,1H3,(H,13,14,17).
What are the key properties of 1-[2-(propylamino)ethyl]-N-(1H-1,2,4-triazol-5-ylmethyl)pyrazole-4-sulfonamide?
1-[2-(propylamino)ethyl]-N-(1H-1,2,4-triazol-5-ylmethyl)pyrazole-4-sulfonamide has a molecular weight of 313.39 g/mol, XLogP of -0.52, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(propylamino)ethyl]-N-(1H-1,2,4-triazol-5-ylmethyl)pyrazole-4-sulfonamide is sourced from PubChem (CID 106013151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).