2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

C12H11ClN4O3S — CID 64523571

IUPAC2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1ncn[nH]1)c1ccc(C#CCO)cc1Cl
InChIInChI=1S/C12H11ClN4O3S/c13-10-6-9(2-1-5-18)3-4-11(10)21(19,20)16-7-12-14-8-15-17-12/h3-4,6,8,16,18H,5,7H2,(H,14,15,17)
InChIKeyIFBSHPUYDRMXFO-UHFFFAOYSA-N
MW326.77 g/mol
LogP0.28
Rot. Bonds4

About 2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (PubChem CID 64523571) has the molecular formula C12H11ClN4O3S and a molecular weight of 326.77 g/mol. Its IUPAC name is 2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
PubChem CID64523571
Molecular FormulaC12H11ClN4O3S
Molecular Weight326.77 g/mol
Exact Mass326.02
IUPAC Name2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1ncn[nH]1)c1ccc(C#CCO)cc1Cl
InChIInChI=1S/C12H11ClN4O3S/c13-10-6-9(2-1-5-18)3-4-11(10)21(19,20)16-7-12-14-8-15-17-12/h3-4,6,8,16,18H,5,7H2,(H,14,15,17)
InChIKeyIFBSHPUYDRMXFO-UHFFFAOYSA-N
XLogP0.28
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.77
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-hydroxyprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64526145
4-bromo-2-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 60982560
2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylpropyl)benzenesulfonamide
CID 54926247
2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 60925262
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 107651530
2-amino-4-cyano-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64897423
2-hydroxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 81245663
2-chloro-5-(methylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 106013219
2,4-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 54883353
2,5-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 54883734
3-methoxy-4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)benzoic acid
CID 102694756
2-chloro-4-(3-hydroxyprop-1-ynyl)-N-pyridin-3-ylbenzenesulfonamide
CID 60823188

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (CID 64523571) is 2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is O=S(=O)(NCc1ncn[nH]1)c1ccc(C#CCO)cc1Cl.
What is the InChIKey of 2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The InChIKey is IFBSHPUYDRMXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3S/c13-10-6-9(2-1-5-18)3-4-11(10)21(19,20)16-7-12-14-8-15-17-12/h3-4,6,8,16,18H,5,7H2,(H,14,15,17).
What are the key properties of 2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide has a molecular weight of 326.77 g/mol, XLogP of 0.28, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 64523571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).