3-chloro-N-(1H-1,2,4-triazol-5-yl)propane-1-sulfonamide

C5H9ClN4O2S — CID 107858495

IUPAC3-chloro-N-(1H-1,2,4-triazol-5-yl)propane-1-sulfonamide
SMILESO=S(=O)(CCCCl)Nc1ncn[nH]1
InChIInChI=1S/C5H9ClN4O2S/c6-2-1-3-13(11,12)10-5-7-4-8-9-5/h4H,1-3H2,(H2,7,8,9,10)
InChIKeyKBWVCMAXOFBVJK-UHFFFAOYSA-N
MW224.67 g/mol
LogP0.18
Rot. Bonds5

About 3-chloro-N-(1H-1,2,4-triazol-5-yl)propane-1-sulfonamide

3-chloro-N-(1H-1,2,4-triazol-5-yl)propane-1-sulfonamide (PubChem CID 107858495) has the molecular formula C5H9ClN4O2S and a molecular weight of 224.67 g/mol. Its IUPAC name is 3-chloro-N-(1H-1,2,4-triazol-5-yl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-(1H-1,2,4-triazol-5-yl)propane-1-sulfonamide
PubChem CID107858495
Molecular FormulaC5H9ClN4O2S
Molecular Weight224.67 g/mol
Exact Mass224.01
IUPAC Name3-chloro-N-(1H-1,2,4-triazol-5-yl)propane-1-sulfonamide
SMILESO=S(=O)(CCCCl)Nc1ncn[nH]1
InChIInChI=1S/C5H9ClN4O2S/c6-2-1-3-13(11,12)10-5-7-4-8-9-5/h4H,1-3H2,(H2,7,8,9,10)
InChIKeyKBWVCMAXOFBVJK-UHFFFAOYSA-N
XLogP0.18
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.67
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-pyridin-2-yl-N-(1H-1,2,4-triazol-5-yl)ethanesulfonamide
CID 62945798
4-(1H-1,2,4-triazol-5-ylsulfamoylmethyl)benzoic acid
CID 63664993
5-chloro-N-(1H-1,2,4-triazol-5-yl)pentanamide
CID 63665630
3-chloro-N-(1H-indazol-6-yl)propane-1-sulfonamide
CID 30772848
3-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)propane-1-sulfonamide
CID 104621227
3-chloro-N-(1H-pyrazol-4-ylmethyl)propane-1-sulfonamide
CID 61003976
4-chloro-N-(5-methyl-1H-pyrazol-3-yl)butane-1-sulfonamide
CID 116816196
1-(2-nitrophenyl)-N-(1H-1,2,4-triazol-5-yl)methanesulfonamide
CID 62946479
1-(3-cyanophenyl)-N-(1H-1,2,4-triazol-5-yl)methanesulfonamide
CID 55151849
N-(2-methoxyethylsulfamoyl)-1H-1,2,4-triazol-5-amine
CID 114815885
3,5-difluoro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 55152036
1-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide
CID 63666633

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1H-1,2,4-triazol-5-yl)propane-1-sulfonamide?
The IUPAC name of 3-chloro-N-(1H-1,2,4-triazol-5-yl)propane-1-sulfonamide (CID 107858495) is 3-chloro-N-(1H-1,2,4-triazol-5-yl)propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-(1H-1,2,4-triazol-5-yl)propane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-(1H-1,2,4-triazol-5-yl)propane-1-sulfonamide is O=S(=O)(CCCCl)Nc1ncn[nH]1.
What is the InChIKey of 3-chloro-N-(1H-1,2,4-triazol-5-yl)propane-1-sulfonamide?
The InChIKey is KBWVCMAXOFBVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClN4O2S/c6-2-1-3-13(11,12)10-5-7-4-8-9-5/h4H,1-3H2,(H2,7,8,9,10).
What are the key properties of 3-chloro-N-(1H-1,2,4-triazol-5-yl)propane-1-sulfonamide?
3-chloro-N-(1H-1,2,4-triazol-5-yl)propane-1-sulfonamide has a molecular weight of 224.67 g/mol, XLogP of 0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1H-1,2,4-triazol-5-yl)propane-1-sulfonamide is sourced from PubChem (CID 107858495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).