N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide

C11H23N5O2S — CID 55037974

IUPACN-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide
SMILESCC(C)NCCCS(=O)(=O)NC(C)c1nncn1C
InChIInChI=1S/C11H23N5O2S/c1-9(2)12-6-5-7-19(17,18)15-10(3)11-14-13-8-16(11)4/h8-10,12,15H,5-7H2,1-4H3
InChIKeyUFMFGXJVNOYEOY-UHFFFAOYSA-N
MW289.41 g/mol
LogP0.18
Rot. Bonds8

About N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide

N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide (PubChem CID 55037974) has the molecular formula C11H23N5O2S and a molecular weight of 289.41 g/mol. Its IUPAC name is N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide.

Molecular Properties

Compound NameN-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide
PubChem CID55037974
Molecular FormulaC11H23N5O2S
Molecular Weight289.41 g/mol
Exact Mass289.16
IUPAC NameN-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide
SMILESCC(C)NCCCS(=O)(=O)NC(C)c1nncn1C
InChIInChI=1S/C11H23N5O2S/c1-9(2)12-6-5-7-19(17,18)15-10(3)11-14-13-8-16(11)4/h8-10,12,15H,5-7H2,1-4H3
InChIKeyUFMFGXJVNOYEOY-UHFFFAOYSA-N
XLogP0.18
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.41
LogP ≤ 50.18
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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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide?
The IUPAC name of N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide (CID 55037974) is N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide.
What is the SMILES notation for N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide?
The canonical SMILES for N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide is CC(C)NCCCS(=O)(=O)NC(C)c1nncn1C.
What is the InChIKey of N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide?
The InChIKey is UFMFGXJVNOYEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N5O2S/c1-9(2)12-6-5-7-19(17,18)15-10(3)11-14-13-8-16(11)4/h8-10,12,15H,5-7H2,1-4H3.
What are the key properties of N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide?
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide has a molecular weight of 289.41 g/mol, XLogP of 0.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide is sourced from PubChem (CID 55037974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).