5-[(3-methoxyphenyl)methylsulfonylmethyl]-3-thiophen-2-yl-1H-1,2,4-triazole

C15H15N3O3S2 — CID 131961462

IUPAC5-[(3-methoxyphenyl)methylsulfonylmethyl]-3-thiophen-2-yl-1H-1,2,4-triazole
SMILESCOc1cccc(CS(=O)(=O)Cc2nc(-c3cccs3)n[nH]2)c1
InChIInChI=1S/C15H15N3O3S2/c1-21-12-5-2-4-11(8-12)9-23(19,20)10-14-16-15(18-17-14)13-6-3-7-22-13/h2-8H,9-10H2,1H3,(H,16,17,18)
InChIKeyDKUJCHRFKQCZBY-UHFFFAOYSA-N
MW349.44 g/mol
LogP2.66
Rot. Bonds6

About 5-[(3-methoxyphenyl)methylsulfonylmethyl]-3-thiophen-2-yl-1H-1,2,4-triazole

5-[(3-methoxyphenyl)methylsulfonylmethyl]-3-thiophen-2-yl-1H-1,2,4-triazole (PubChem CID 131961462) has the molecular formula C15H15N3O3S2 and a molecular weight of 349.44 g/mol. Its IUPAC name is 5-[(3-methoxyphenyl)methylsulfonylmethyl]-3-thiophen-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(3-methoxyphenyl)methylsulfonylmethyl]-3-thiophen-2-yl-1H-1,2,4-triazole
PubChem CID131961462
Molecular FormulaC15H15N3O3S2
Molecular Weight349.44 g/mol
Exact Mass349.06
IUPAC Name5-[(3-methoxyphenyl)methylsulfonylmethyl]-3-thiophen-2-yl-1H-1,2,4-triazole
SMILESCOc1cccc(CS(=O)(=O)Cc2nc(-c3cccs3)n[nH]2)c1
InChIInChI=1S/C15H15N3O3S2/c1-21-12-5-2-4-11(8-12)9-23(19,20)10-14-16-15(18-17-14)13-6-3-7-22-13/h2-8H,9-10H2,1H3,(H,16,17,18)
InChIKeyDKUJCHRFKQCZBY-UHFFFAOYSA-N
XLogP2.66
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(4-methoxyphenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole
CID 55090566
1-methoxy-3-[(3-methoxyphenyl)methylsulfonylmethyl]benzene
CID 20702839
(S)-(3-methoxyphenyl)-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methanamine
CID 97287378
5-[(3-bromophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole
CID 62733022
2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)acetic acid
CID 62733596
5-(2-ethoxyethyl)-3-thiophen-2-yl-1H-1,2,4-triazole
CID 62735263
5-(chloromethyl)-3-(3-methoxyphenyl)-1H-1,2,4-triazole
CID 79601243
N-methyl-2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)ethanamine
CID 62734149
N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]propan-2-amine
CID 62732833
3-[(3-methoxyphenyl)methylsulfonylmethyl]-4-methyl-1,2,5-oxadiazole
CID 167943740
5-(naphthalen-1-ylmethyl)-3-thiophen-2-yl-1H-1,2,4-triazole
CID 62732819
N-[(3-methoxyphenyl)methyl]-2-thiophen-2-ylsulfonylacetamide
CID 42100153

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methoxyphenyl)methylsulfonylmethyl]-3-thiophen-2-yl-1H-1,2,4-triazole?
The IUPAC name of 5-[(3-methoxyphenyl)methylsulfonylmethyl]-3-thiophen-2-yl-1H-1,2,4-triazole (CID 131961462) is 5-[(3-methoxyphenyl)methylsulfonylmethyl]-3-thiophen-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(3-methoxyphenyl)methylsulfonylmethyl]-3-thiophen-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 5-[(3-methoxyphenyl)methylsulfonylmethyl]-3-thiophen-2-yl-1H-1,2,4-triazole is COc1cccc(CS(=O)(=O)Cc2nc(-c3cccs3)n[nH]2)c1.
What is the InChIKey of 5-[(3-methoxyphenyl)methylsulfonylmethyl]-3-thiophen-2-yl-1H-1,2,4-triazole?
The InChIKey is DKUJCHRFKQCZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S2/c1-21-12-5-2-4-11(8-12)9-23(19,20)10-14-16-15(18-17-14)13-6-3-7-22-13/h2-8H,9-10H2,1H3,(H,16,17,18).
What are the key properties of 5-[(3-methoxyphenyl)methylsulfonylmethyl]-3-thiophen-2-yl-1H-1,2,4-triazole?
5-[(3-methoxyphenyl)methylsulfonylmethyl]-3-thiophen-2-yl-1H-1,2,4-triazole has a molecular weight of 349.44 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methoxyphenyl)methylsulfonylmethyl]-3-thiophen-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 131961462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).