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

C11H23N5O2S — CID 106068101

IUPAC3-(propylamino)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propane-1-sulfonamide
SMILESCCCNCCCS(=O)(=O)NCCCc1ncn[nH]1
InChIInChI=1S/C11H23N5O2S/c1-2-6-12-7-4-9-19(17,18)15-8-3-5-11-13-10-14-16-11/h10,12,15H,2-9H2,1H3,(H,13,14,16)
InChIKeyNYDXZWXRQWZLKP-UHFFFAOYSA-N
MW289.40 g/mol
LogP0.05
Rot. Bonds11

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

3-(propylamino)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propane-1-sulfonamide (PubChem CID 106068101) has the molecular formula C11H23N5O2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 3-(propylamino)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-(propylamino)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propane-1-sulfonamide
PubChem CID106068101
Molecular FormulaC11H23N5O2S
Molecular Weight289.40 g/mol
Exact Mass289.16
IUPAC Name3-(propylamino)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propane-1-sulfonamide
SMILESCCCNCCCS(=O)(=O)NCCCc1ncn[nH]1
InChIInChI=1S/C11H23N5O2S/c1-2-6-12-7-4-9-19(17,18)15-8-3-5-11-13-10-14-16-11/h10,12,15H,2-9H2,1H3,(H,13,14,16)
InChIKeyNYDXZWXRQWZLKP-UHFFFAOYSA-N
XLogP0.05
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 50.05
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-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide
CID 114137262
2-hydroxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]ethanesulfonamide
CID 79579379
1-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide
CID 64523562
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine;dihydrochloride
CID 154878724
2-hydroxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanesulfonamide
CID 79579464
2-amino-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanesulfonamide
CID 64532031
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]hexan-1-amine
CID 64547937
2-piperidin-2-yl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]ethanesulfonamide
CID 64531405
N-(3-methylsulfanylpropyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64519754
4-(methylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide
CID 106013145
1-piperidin-4-yl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide
CID 64531586
4-amino-2,6-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 79570806

Frequently Asked Questions

What is the IUPAC name of 3-(propylamino)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propane-1-sulfonamide?
The IUPAC name of 3-(propylamino)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propane-1-sulfonamide (CID 106068101) is 3-(propylamino)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propane-1-sulfonamide.
What is the SMILES notation for 3-(propylamino)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propane-1-sulfonamide?
The canonical SMILES for 3-(propylamino)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propane-1-sulfonamide is CCCNCCCS(=O)(=O)NCCCc1ncn[nH]1.
What is the InChIKey of 3-(propylamino)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propane-1-sulfonamide?
The InChIKey is NYDXZWXRQWZLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N5O2S/c1-2-6-12-7-4-9-19(17,18)15-8-3-5-11-13-10-14-16-11/h10,12,15H,2-9H2,1H3,(H,13,14,16).
What are the key properties of 3-(propylamino)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propane-1-sulfonamide?
3-(propylamino)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propane-1-sulfonamide has a molecular weight of 289.40 g/mol, XLogP of 0.05, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propylamino)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propane-1-sulfonamide is sourced from PubChem (CID 106068101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).