5-(propylaminomethyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-3-sulfonamide

C12H20N6O2S — CID 106068070

IUPAC5-(propylaminomethyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-3-sulfonamide
SMILESCCCNCc1cc(S(=O)(=O)NCCc2ncn[nH]2)c[nH]1
InChIInChI=1S/C12H20N6O2S/c1-2-4-13-7-10-6-11(8-14-10)21(19,20)17-5-3-12-15-9-16-18-12/h6,8-9,13-14,17H,2-5,7H2,1H3,(H,15,16,18)
InChIKeyGGRIOVLLLAZDQS-UHFFFAOYSA-N
MW312.40 g/mol
LogP0.15
Rot. Bonds9

About 5-(propylaminomethyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-3-sulfonamide

5-(propylaminomethyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-3-sulfonamide (PubChem CID 106068070) has the molecular formula C12H20N6O2S and a molecular weight of 312.40 g/mol. Its IUPAC name is 5-(propylaminomethyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-3-sulfonamide.

Molecular Properties

Compound Name5-(propylaminomethyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-3-sulfonamide
PubChem CID106068070
Molecular FormulaC12H20N6O2S
Molecular Weight312.40 g/mol
Exact Mass312.14
IUPAC Name5-(propylaminomethyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-3-sulfonamide
SMILESCCCNCc1cc(S(=O)(=O)NCCc2ncn[nH]2)c[nH]1
InChIInChI=1S/C12H20N6O2S/c1-2-4-13-7-10-6-11(8-14-10)21(19,20)17-5-3-12-15-9-16-18-12/h6,8-9,13-14,17H,2-5,7H2,1H3,(H,15,16,18)
InChIKeyGGRIOVLLLAZDQS-UHFFFAOYSA-N
XLogP0.15
TPSA115.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 50.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(ethylaminomethyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-3-sulfonamide
CID 106068071
N-[2-[methyl(propan-2-yl)amino]ethyl]-5-(propylaminomethyl)-1H-pyrrole-3-sulfonamide
CID 106055691
3,5-dichloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64529701
4-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64531603
N-(2-imidazol-1-ylethyl)-5-(propylaminomethyl)-1H-pyrrole-3-sulfonamide
CID 106018145
N-[2-[cyclopropyl(methyl)amino]ethyl]-5-(propylaminomethyl)-1H-pyrrole-3-sulfonamide
CID 106062810
4-(methylaminomethyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64531771
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine;dihydrochloride
CID 154878724
2-(ethylamino)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-4-sulfonamide
CID 64523776
5-(propylaminomethyl)-N-pyridin-2-yl-1H-pyrrole-3-sulfonamide
CID 106082564
4-[3-(1H-1,2,4-triazol-5-yl)propylsulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 64547602
3-(propylamino)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-2-sulfonamide
CID 103306242

Frequently Asked Questions

What is the IUPAC name of 5-(propylaminomethyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-3-sulfonamide?
The IUPAC name of 5-(propylaminomethyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-3-sulfonamide (CID 106068070) is 5-(propylaminomethyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-3-sulfonamide.
What is the SMILES notation for 5-(propylaminomethyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-3-sulfonamide?
The canonical SMILES for 5-(propylaminomethyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-3-sulfonamide is CCCNCc1cc(S(=O)(=O)NCCc2ncn[nH]2)c[nH]1.
What is the InChIKey of 5-(propylaminomethyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-3-sulfonamide?
The InChIKey is GGRIOVLLLAZDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O2S/c1-2-4-13-7-10-6-11(8-14-10)21(19,20)17-5-3-12-15-9-16-18-12/h6,8-9,13-14,17H,2-5,7H2,1H3,(H,15,16,18).
What are the key properties of 5-(propylaminomethyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-3-sulfonamide?
5-(propylaminomethyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-3-sulfonamide has a molecular weight of 312.40 g/mol, XLogP of 0.15, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(propylaminomethyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-3-sulfonamide is sourced from PubChem (CID 106068070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).