3-(propylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide

C9H19N5O2S — CID 114137262

IUPAC3-(propylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide
SMILESCCCNCCCS(=O)(=O)NCc1ncn[nH]1
InChIInChI=1S/C9H19N5O2S/c1-2-4-10-5-3-6-17(15,16)13-7-9-11-8-12-14-9/h8,10,13H,2-7H2,1H3,(H,11,12,14)
InChIKeyCWIRVIWHJJLBQR-UHFFFAOYSA-N
MW261.35 g/mol
LogP-0.39
Rot. Bonds9

About 3-(propylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide

3-(propylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide (PubChem CID 114137262) has the molecular formula C9H19N5O2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 3-(propylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-(propylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide
PubChem CID114137262
Molecular FormulaC9H19N5O2S
Molecular Weight261.35 g/mol
Exact Mass261.13
IUPAC Name3-(propylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide
SMILESCCCNCCCS(=O)(=O)NCc1ncn[nH]1
InChIInChI=1S/C9H19N5O2S/c1-2-4-10-5-3-6-17(15,16)13-7-9-11-8-12-14-9/h8,10,13H,2-7H2,1H3,(H,11,12,14)
InChIKeyCWIRVIWHJJLBQR-UHFFFAOYSA-N
XLogP-0.39
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(propylamino)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propane-1-sulfonamide
CID 106068101
4-(methylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide
CID 106013145
N-(1H-1,2,4-triazol-5-ylmethyl)butan-1-amine
CID 60978735
4-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64531603
5-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-2-sulfonamide
CID 106013375
1-[2-(propylamino)ethyl]-N-(1H-1,2,4-triazol-5-ylmethyl)pyrazole-4-sulfonamide
CID 106013151
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine;dihydrochloride
CID 154878724
1-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide
CID 63666633
5-[[[butyl(methyl)sulfamoyl]amino]methyl]-1H-1,2,4-triazole
CID 60982439
3-(propylamino)-N-(pyridin-3-ylmethyl)propane-1-sulfonamide
CID 106030719
N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-(propylamino)butane-1-sulfonamide
CID 106093580
N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-ene-1-sulfonamide
CID 79673895

Frequently Asked Questions

What is the IUPAC name of 3-(propylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide?
The IUPAC name of 3-(propylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide (CID 114137262) is 3-(propylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide.
What is the SMILES notation for 3-(propylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide?
The canonical SMILES for 3-(propylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide is CCCNCCCS(=O)(=O)NCc1ncn[nH]1.
What is the InChIKey of 3-(propylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide?
The InChIKey is CWIRVIWHJJLBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N5O2S/c1-2-4-10-5-3-6-17(15,16)13-7-9-11-8-12-14-9/h8,10,13H,2-7H2,1H3,(H,11,12,14).
What are the key properties of 3-(propylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide?
3-(propylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide has a molecular weight of 261.35 g/mol, XLogP of -0.39, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide is sourced from PubChem (CID 114137262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).