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

C12H25N5O2S — CID 106073572

IUPACN-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-(propylamino)butane-1-sulfonamide
SMILESCCCNCCCCS(=O)(=O)NCCc1ncn(C)n1
InChIInChI=1S/C12H25N5O2S/c1-3-7-13-8-4-5-10-20(18,19)15-9-6-12-14-11-17(2)16-12/h11,13,15H,3-10H2,1-2H3
InChIKeyNFEIHNXRJJLDEH-UHFFFAOYSA-N
MW303.43 g/mol
LogP0.06
Rot. Bonds11

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

N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-(propylamino)butane-1-sulfonamide (PubChem CID 106073572) has the molecular formula C12H25N5O2S and a molecular weight of 303.43 g/mol. Its IUPAC name is N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-(propylamino)butane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-(propylamino)butane-1-sulfonamide
PubChem CID106073572
Molecular FormulaC12H25N5O2S
Molecular Weight303.43 g/mol
Exact Mass303.17
IUPAC NameN-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-(propylamino)butane-1-sulfonamide
SMILESCCCNCCCCS(=O)(=O)NCCc1ncn(C)n1
InChIInChI=1S/C12H25N5O2S/c1-3-7-13-8-4-5-10-20(18,19)15-9-6-12-14-11-17(2)16-12/h11,13,15H,3-10H2,1-2H3
InChIKeyNFEIHNXRJJLDEH-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-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-(propylamino)butane-1-sulfonamide
CID 106093580
4-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]butane-1-sulfonamide
CID 80682072
3-(methylamino)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide
CID 106073563
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(propylamino)butane-1-sulfonamide
CID 106064153
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide
CID 80689549
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-(propan-2-ylamino)ethanesulfonamide
CID 80689548
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-phenylbutan-1-amine
CID 114333462
N-(2-butoxyethyl)-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine
CID 80683214
N-(2,2-dimethylbutyl)-4-(propylamino)butane-1-sulfonamide
CID 103466329
3-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-propylpyrazole-4-sulfonamide
CID 80683751
3-(propylamino)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propane-1-sulfonamide
CID 106068101
N-[2-(propylamino)ethyl]butane-1-sulfonamide
CID 62663882

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-(propylamino)butane-1-sulfonamide?
The IUPAC name of N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-(propylamino)butane-1-sulfonamide (CID 106073572) is N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-(propylamino)butane-1-sulfonamide.
What is the SMILES notation for N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-(propylamino)butane-1-sulfonamide?
The canonical SMILES for N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-(propylamino)butane-1-sulfonamide is CCCNCCCCS(=O)(=O)NCCc1ncn(C)n1.
What is the InChIKey of N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-(propylamino)butane-1-sulfonamide?
The InChIKey is NFEIHNXRJJLDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N5O2S/c1-3-7-13-8-4-5-10-20(18,19)15-9-6-12-14-11-17(2)16-12/h11,13,15H,3-10H2,1-2H3.
What are the key properties of N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-(propylamino)butane-1-sulfonamide?
N-[2-(1-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-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-(propylamino)butane-1-sulfonamide is sourced from PubChem (CID 106073572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).