N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(propylamino)butane-1-sulfonamide

C12H25N5O2S — CID 106064153

IUPACN-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(propylamino)butane-1-sulfonamide
SMILESCCCNCCCCS(=O)(=O)NCCc1nncn1C
InChIInChI=1S/C12H25N5O2S/c1-3-7-13-8-4-5-10-20(18,19)15-9-6-12-16-14-11-17(12)2/h11,13,15H,3-10H2,1-2H3
InChIKeyYDXUXMBTFDCOIC-UHFFFAOYSA-N
MW303.43 g/mol
LogP0.06
Rot. Bonds11

About N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(propylamino)butane-1-sulfonamide

N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(propylamino)butane-1-sulfonamide (PubChem CID 106064153) has the molecular formula C12H25N5O2S and a molecular weight of 303.43 g/mol. Its IUPAC name is N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(propylamino)butane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(propylamino)butane-1-sulfonamide
PubChem CID106064153
Molecular FormulaC12H25N5O2S
Molecular Weight303.43 g/mol
Exact Mass303.17
IUPAC NameN-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(propylamino)butane-1-sulfonamide
SMILESCCCNCCCCS(=O)(=O)NCCc1nncn1C
InChIInChI=1S/C12H25N5O2S/c1-3-7-13-8-4-5-10-20(18,19)15-9-6-12-16-14-11-17(12)2/h11,13,15H,3-10H2,1-2H3
InChIKeyYDXUXMBTFDCOIC-UHFFFAOYSA-N
XLogP0.06
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 50.06
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-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide
CID 64587074
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-(propylamino)butane-1-sulfonamide
CID 106073572
3-ethylsulfonyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 65092737
N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-(propylamino)butane-1-sulfonamide
CID 106093580
2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethanesulfonamide
CID 114385025
1-[4-(aminomethyl)phenyl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]methanesulfonamide
CID 63330283
N-butyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]acetamide
CID 55201136
3-(propylamino)-N-[3-(triazol-1-yl)propyl]propane-1-sulfonamide
CID 106076985
N-[2-(1-methylimidazol-2-yl)ethyl]propane-1-sulfonamide
CID 62038834
3-amino-4-ethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 63332758
2-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-thiazole-5-sulfonamide
CID 63330108
N-(2,2-dimethylbutyl)-4-(propylamino)butane-1-sulfonamide
CID 103466329

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(propylamino)butane-1-sulfonamide?
The IUPAC name of N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(propylamino)butane-1-sulfonamide (CID 106064153) is N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(propylamino)butane-1-sulfonamide.
What is the SMILES notation for N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(propylamino)butane-1-sulfonamide?
The canonical SMILES for N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(propylamino)butane-1-sulfonamide is CCCNCCCCS(=O)(=O)NCCc1nncn1C.
What is the InChIKey of N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(propylamino)butane-1-sulfonamide?
The InChIKey is YDXUXMBTFDCOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N5O2S/c1-3-7-13-8-4-5-10-20(18,19)15-9-6-12-16-14-11-17(12)2/h11,13,15H,3-10H2,1-2H3.
What are the key properties of N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(propylamino)butane-1-sulfonamide?
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(propylamino)butane-1-sulfonamide has a molecular weight of 303.43 g/mol, XLogP of 0.06, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(propylamino)butane-1-sulfonamide is sourced from PubChem (CID 106064153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).