4-phenyl-5-(propoxymethyl)-1,2,4-triazole-3-sulfonamide

C12H16N4O3S — CID 114019070

IUPAC4-phenyl-5-(propoxymethyl)-1,2,4-triazole-3-sulfonamide
SMILESCCCOCc1nnc(S(N)(=O)=O)n1-c1ccccc1
InChIInChI=1S/C12H16N4O3S/c1-2-8-19-9-11-14-15-12(20(13,17)18)16(11)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H2,13,17,18)
InChIKeyWGIVDUZIDUTHQB-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.84
Rot. Bonds6

About 4-phenyl-5-(propoxymethyl)-1,2,4-triazole-3-sulfonamide

4-phenyl-5-(propoxymethyl)-1,2,4-triazole-3-sulfonamide (PubChem CID 114019070) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is 4-phenyl-5-(propoxymethyl)-1,2,4-triazole-3-sulfonamide.

Molecular Properties

Compound Name4-phenyl-5-(propoxymethyl)-1,2,4-triazole-3-sulfonamide
PubChem CID114019070
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name4-phenyl-5-(propoxymethyl)-1,2,4-triazole-3-sulfonamide
SMILESCCCOCc1nnc(S(N)(=O)=O)n1-c1ccccc1
InChIInChI=1S/C12H16N4O3S/c1-2-8-19-9-11-14-15-12(20(13,17)18)16(11)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H2,13,17,18)
InChIKeyWGIVDUZIDUTHQB-UHFFFAOYSA-N
XLogP0.84
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-phenyl-3-(propoxymethyl)-1,2,4-triazole
CID 107944041
propyl 2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 17137329
4-(2-methoxyethyl)-5-(propoxymethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 107944163
3-(bromomethyl)-5-(2-ethoxyethyl)-4-phenyl-1,2,4-triazole
CID 115398752
4-phenyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 113365999
3-(bromomethyl)-4-phenyl-5-propyl-1,2,4-triazole
CID 115398768
3-benzylsulfonyl-5-[8-(5-benzylsulfonyl-4-phenyl-1,2,4-triazol-3-yl)octyl]-4-phenyl-1,2,4-triazole
CID 14066234
3-(bromomethyl)-4-phenyl-5-(propan-2-yloxymethyl)-1,2,4-triazole
CID 112605985
[4-phenyl-5-(propan-2-yloxymethyl)-1,2,4-triazol-3-yl]methanamine
CID 112606037
methyl 3-(propoxymethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 114018630
4-phenyl-3-(phenylmethoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 71521462
(5-butyl-4-phenyl-1,2,4-triazol-3-yl)methanamine
CID 112592719

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-5-(propoxymethyl)-1,2,4-triazole-3-sulfonamide?
The IUPAC name of 4-phenyl-5-(propoxymethyl)-1,2,4-triazole-3-sulfonamide (CID 114019070) is 4-phenyl-5-(propoxymethyl)-1,2,4-triazole-3-sulfonamide.
What is the SMILES notation for 4-phenyl-5-(propoxymethyl)-1,2,4-triazole-3-sulfonamide?
The canonical SMILES for 4-phenyl-5-(propoxymethyl)-1,2,4-triazole-3-sulfonamide is CCCOCc1nnc(S(N)(=O)=O)n1-c1ccccc1.
What is the InChIKey of 4-phenyl-5-(propoxymethyl)-1,2,4-triazole-3-sulfonamide?
The InChIKey is WGIVDUZIDUTHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S/c1-2-8-19-9-11-14-15-12(20(13,17)18)16(11)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H2,13,17,18).
What are the key properties of 4-phenyl-5-(propoxymethyl)-1,2,4-triazole-3-sulfonamide?
4-phenyl-5-(propoxymethyl)-1,2,4-triazole-3-sulfonamide has a molecular weight of 296.35 g/mol, XLogP of 0.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-5-(propoxymethyl)-1,2,4-triazole-3-sulfonamide is sourced from PubChem (CID 114019070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).