1-(2-aminoethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazole-4-sulfonamide

C10H17N7O2S — CID 106068103

IUPAC1-(2-aminoethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazole-4-sulfonamide
SMILESNCCn1cc(S(=O)(=O)NCCCc2ncn[nH]2)cn1
InChIInChI=1S/C10H17N7O2S/c11-3-5-17-7-9(6-14-17)20(18,19)15-4-1-2-10-12-8-13-16-10/h6-8,15H,1-5,11H2,(H,12,13,16)
InChIKeyQTYNGCBHCHGPBI-UHFFFAOYSA-N
MW299.36 g/mol
LogP-1.13
Rot. Bonds8

About 1-(2-aminoethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazole-4-sulfonamide

1-(2-aminoethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazole-4-sulfonamide (PubChem CID 106068103) has the molecular formula C10H17N7O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 1-(2-aminoethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-(2-aminoethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazole-4-sulfonamide
PubChem CID106068103
Molecular FormulaC10H17N7O2S
Molecular Weight299.36 g/mol
Exact Mass299.12
IUPAC Name1-(2-aminoethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazole-4-sulfonamide
SMILESNCCn1cc(S(=O)(=O)NCCCc2ncn[nH]2)cn1
InChIInChI=1S/C10H17N7O2S/c11-3-5-17-7-9(6-14-17)20(18,19)15-4-1-2-10-12-8-13-16-10/h6-8,15H,1-5,11H2,(H,12,13,16)
InChIKeyQTYNGCBHCHGPBI-UHFFFAOYSA-N
XLogP-1.13
TPSA131.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 5-1.13
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

3-[4-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]pyrazol-1-yl]propanoic acid
CID 64548195
1-(2-aminoethyl)-N-(5,5,5-trifluoropentyl)pyrazole-4-sulfonamide
CID 115522912
1-[2-(propylamino)ethyl]-N-(1H-1,2,4-triazol-5-ylmethyl)pyrazole-4-sulfonamide
CID 106013151
1-(2-aminoethyl)-N-(5-methylsulfanylpentyl)pyrazole-4-sulfonamide
CID 106093633
5-amino-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1H-pyrazole-4-sulfonamide
CID 64517232
1-(2-aminoethyl)-N-(3-methylbutyl)pyrazole-4-sulfonamide
CID 106059006
4-[3-(1H-1,2,4-triazol-5-yl)propylsulfamoyl]benzenecarbothioamide
CID 64529596
3-amino-1-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazole-4-sulfonamide
CID 64517993
1-(2-aminoethyl)-N-[2-(1-methylimidazol-2-yl)ethyl]pyrazole-4-sulfonamide
CID 106017894
4-(cyanomethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 79186384
1-(3-aminopropyl)-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]pyrazole-4-sulfonamide
CID 106411125
1-(2-aminoethyl)-N-(2,2-difluoroethyl)pyrazole-4-sulfonamide
CID 115409125

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazole-4-sulfonamide?
The IUPAC name of 1-(2-aminoethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazole-4-sulfonamide (CID 106068103) is 1-(2-aminoethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazole-4-sulfonamide.
What is the SMILES notation for 1-(2-aminoethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazole-4-sulfonamide?
The canonical SMILES for 1-(2-aminoethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazole-4-sulfonamide is NCCn1cc(S(=O)(=O)NCCCc2ncn[nH]2)cn1.
What is the InChIKey of 1-(2-aminoethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazole-4-sulfonamide?
The InChIKey is QTYNGCBHCHGPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N7O2S/c11-3-5-17-7-9(6-14-17)20(18,19)15-4-1-2-10-12-8-13-16-10/h6-8,15H,1-5,11H2,(H,12,13,16).
What are the key properties of 1-(2-aminoethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazole-4-sulfonamide?
1-(2-aminoethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazole-4-sulfonamide has a molecular weight of 299.36 g/mol, XLogP of -1.13, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazole-4-sulfonamide is sourced from PubChem (CID 106068103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).