5-[(4-methoxyphenyl)methylsulfonyl]-1H-1,2,4-triazole

C10H11N3O3S — CID 1487594

IUPAC5-[(4-methoxyphenyl)methylsulfonyl]-1H-1,2,4-triazole
SMILESCOc1ccc(CS(=O)(=O)c2ncn[nH]2)cc1
InChIInChI=1S/C10H11N3O3S/c1-16-9-4-2-8(3-5-9)6-17(14,15)10-11-7-12-13-10/h2-5,7H,6H2,1H3,(H,11,12,13)
InChIKeyKCVPBNPFYJAIED-UHFFFAOYSA-N
MW253.28 g/mol
LogP0.79
Rot. Bonds4

About 5-[(4-methoxyphenyl)methylsulfonyl]-1H-1,2,4-triazole

5-[(4-methoxyphenyl)methylsulfonyl]-1H-1,2,4-triazole (PubChem CID 1487594) has the molecular formula C10H11N3O3S and a molecular weight of 253.28 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methylsulfonyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methylsulfonyl]-1H-1,2,4-triazole
PubChem CID1487594
Molecular FormulaC10H11N3O3S
Molecular Weight253.28 g/mol
Exact Mass253.05
IUPAC Name5-[(4-methoxyphenyl)methylsulfonyl]-1H-1,2,4-triazole
SMILESCOc1ccc(CS(=O)(=O)c2ncn[nH]2)cc1
InChIInChI=1S/C10H11N3O3S/c1-16-9-4-2-8(3-5-9)6-17(14,15)10-11-7-12-13-10/h2-5,7H,6H2,1H3,(H,11,12,13)
InChIKeyKCVPBNPFYJAIED-UHFFFAOYSA-N
XLogP0.79
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[(4-Methoxyphenyl)methyl]thio]-1H-1,2,4-triazole
CID 720484
3-[(4-butoxybenzyl)thio]-4H-1,2,4-triazole
CID 572406
5-[(4-propan-2-yloxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 720487
3-[(3-fluoro-4-methoxybenzyl)sulfanyl]-4-methyl-4H-1,2,4-triazole
CID 947437
3-[(4-propoxybenzyl)thio]-4H-1,2,4-triazole
CID 1958182
1-(4-tert-butylphenoxy)-3-(1H-1,2,4-triazol-5-ylthio)-2-propanol
CID 2843367
3-(4-Butoxy-benzylsulfanyl)-[1,2,4]triazol-4-ylamine
CID 655166
3-(4-Pentyloxy-benzylsulfanyl)-4H-[1,2,4]triazole
CID 1932147
3-(3-Methoxy-benzylsulfanyl)-4H-[1,2,4]triazole
CID 5273655
3-[3-(4-methylphenoxy)propylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 1579375
5-((4-(p-tolyloxy)butyl)thio)-4H-1,2,4-triazol-3-amine
CID 1579376
3-[(3-bromo-4-methoxybenzyl)sulfanyl]-4H-1,2,4-triazole
CID 720492

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methylsulfonyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(4-methoxyphenyl)methylsulfonyl]-1H-1,2,4-triazole (CID 1487594) is 5-[(4-methoxyphenyl)methylsulfonyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(4-methoxyphenyl)methylsulfonyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(4-methoxyphenyl)methylsulfonyl]-1H-1,2,4-triazole is COc1ccc(CS(=O)(=O)c2ncn[nH]2)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)methylsulfonyl]-1H-1,2,4-triazole?
The InChIKey is KCVPBNPFYJAIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3S/c1-16-9-4-2-8(3-5-9)6-17(14,15)10-11-7-12-13-10/h2-5,7H,6H2,1H3,(H,11,12,13).
What are the key properties of 5-[(4-methoxyphenyl)methylsulfonyl]-1H-1,2,4-triazole?
5-[(4-methoxyphenyl)methylsulfonyl]-1H-1,2,4-triazole has a molecular weight of 253.28 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methylsulfonyl]-1H-1,2,4-triazole is sourced from PubChem (CID 1487594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).