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

C6H11ClN4O2S — CID 60982074

IUPAC3-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide
SMILESO=S(=O)(CCCCl)NCc1ncn[nH]1
InChIInChI=1S/C6H11ClN4O2S/c7-2-1-3-14(12,13)10-4-6-8-5-9-11-6/h5,10H,1-4H2,(H,8,9,11)
InChIKeyHSSIGHJPEZYXFP-UHFFFAOYSA-N
MW238.70 g/mol
LogP-0.15
Rot. Bonds6

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

3-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide (PubChem CID 60982074) has the molecular formula C6H11ClN4O2S and a molecular weight of 238.70 g/mol. Its IUPAC name is 3-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide
PubChem CID60982074
Molecular FormulaC6H11ClN4O2S
Molecular Weight238.70 g/mol
Exact Mass238.03
IUPAC Name3-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide
SMILESO=S(=O)(CCCCl)NCc1ncn[nH]1
InChIInChI=1S/C6H11ClN4O2S/c7-2-1-3-14(12,13)10-4-6-8-5-9-11-6/h5,10H,1-4H2,(H,8,9,11)
InChIKeyHSSIGHJPEZYXFP-UHFFFAOYSA-N
XLogP-0.15
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.70
LogP ≤ 5-0.15
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

4,4,4-trifluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide
CID 83059570
4,4,4-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide
CID 83059989
(4H-1,2,4-triazol-3-yl)methanesulfonamide
CID 69297782
2-(1H-1,2,4-triazol-5-yl)ethanesulfonamide
CID 145735351
1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)thiolane-3-sulfonamide
CID 54883587
3-chloro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide
CID 60959666
N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide
CID 60982301
N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide
CID 60982434
N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide
CID 60982561
N-(1H-1,2,4-triazol-5-ylmethyl)ethanesulfonamide
CID 60982562
N-(1H-1,2,4-triazol-5-ylmethyl)propane-2-sulfonamide
CID 60982945
3-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propane-1-sulfonamide
CID 61004437

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide?
The IUPAC name of 3-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide (CID 60982074) is 3-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide is O=S(=O)(CCCCl)NCc1ncn[nH]1.
What is the InChIKey of 3-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide?
The InChIKey is HSSIGHJPEZYXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClN4O2S/c7-2-1-3-14(12,13)10-4-6-8-5-9-11-6/h5,10H,1-4H2,(H,8,9,11).
What are the key properties of 3-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide?
3-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide has a molecular weight of 238.70 g/mol, XLogP of -0.15, 6 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-ylmethyl)propane-1-sulfonamide is sourced from PubChem (CID 60982074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).