1-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide

C4H7ClN4O2S — CID 63666633

IUPAC1-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide
SMILESO=S(=O)(CCl)NCc1ncn[nH]1
InChIInChI=1S/C4H7ClN4O2S/c5-2-12(10,11)8-1-4-6-3-7-9-4/h3,8H,1-2H2,(H,6,7,9)
InChIKeyLTTSZJMMQJXVJZ-UHFFFAOYSA-N
MW210.65 g/mol
LogP-0.58
Rot. Bonds4

About 1-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide

1-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide (PubChem CID 63666633) has the molecular formula C4H7ClN4O2S and a molecular weight of 210.65 g/mol. Its IUPAC name is 1-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide.

Molecular Properties

Compound Name1-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide
PubChem CID63666633
Molecular FormulaC4H7ClN4O2S
Molecular Weight210.65 g/mol
Exact Mass210.00
IUPAC Name1-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide
SMILESO=S(=O)(CCl)NCc1ncn[nH]1
InChIInChI=1S/C4H7ClN4O2S/c5-2-12(10,11)8-1-4-6-3-7-9-4/h3,8H,1-2H2,(H,6,7,9)
InChIKeyLTTSZJMMQJXVJZ-UHFFFAOYSA-N
XLogP-0.58
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.65
LogP ≤ 5-0.58
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

1-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide
CID 64523562
N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-ene-1-sulfonamide
CID 79673895
methyl 2-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)acetate
CID 61456841
2-hydroxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 81245663
4-(methylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide
CID 106013145
3-(propylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide
CID 114137262
1-piperidin-2-yl-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide
CID 64531785
4-(1H-1,2,4-triazol-5-ylmethylsulfamoylmethyl)benzenecarbothioamide
CID 64530384
1-[3-(methylaminomethyl)phenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide
CID 106013300
5-(aminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)furan-2-sulfonamide
CID 114137289
4-bromo-2-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 60982560
5-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)-1H-pyrazole-4-carboxylic acid
CID 54885257

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide?
The IUPAC name of 1-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide (CID 63666633) is 1-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide.
What is the SMILES notation for 1-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide?
The canonical SMILES for 1-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide is O=S(=O)(CCl)NCc1ncn[nH]1.
What is the InChIKey of 1-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide?
The InChIKey is LTTSZJMMQJXVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClN4O2S/c5-2-12(10,11)8-1-4-6-3-7-9-4/h3,8H,1-2H2,(H,6,7,9).
What are the key properties of 1-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide?
1-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide has a molecular weight of 210.65 g/mol, XLogP of -0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide is sourced from PubChem (CID 63666633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).