1-methylsulfonyl-4-(4-thiophen-3-yltriazol-1-yl)piperidine

C12H16N4O2S2 — CID 29180965

IUPAC1-methylsulfonyl-4-(4-thiophen-3-yltriazol-1-yl)piperidine
SMILESCS(=O)(=O)N1CCC(n2cc(-c3ccsc3)nn2)CC1
InChIInChI=1S/C12H16N4O2S2/c1-20(17,18)15-5-2-11(3-6-15)16-8-12(13-14-16)10-4-7-19-9-10/h4,7-9,11H,2-3,5-6H2,1H3
InChIKeyBPJWUKIBEAAAKR-UHFFFAOYSA-N
MW312.42 g/mol
LogP1.60
Rot. Bonds3

About 1-methylsulfonyl-4-(4-thiophen-3-yltriazol-1-yl)piperidine

1-methylsulfonyl-4-(4-thiophen-3-yltriazol-1-yl)piperidine (PubChem CID 29180965) has the molecular formula C12H16N4O2S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is 1-methylsulfonyl-4-(4-thiophen-3-yltriazol-1-yl)piperidine.

Molecular Properties

Compound Name1-methylsulfonyl-4-(4-thiophen-3-yltriazol-1-yl)piperidine
PubChem CID29180965
Molecular FormulaC12H16N4O2S2
Molecular Weight312.42 g/mol
Exact Mass312.07
IUPAC Name1-methylsulfonyl-4-(4-thiophen-3-yltriazol-1-yl)piperidine
SMILESCS(=O)(=O)N1CCC(n2cc(-c3ccsc3)nn2)CC1
InChIInChI=1S/C12H16N4O2S2/c1-20(17,18)15-5-2-11(3-6-15)16-8-12(13-14-16)10-4-7-19-9-10/h4,7-9,11H,2-3,5-6H2,1H3
InChIKeyBPJWUKIBEAAAKR-UHFFFAOYSA-N
XLogP1.60
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-(4-thiophen-3-yltriazol-1-yl)piperidine?
The IUPAC name of 1-methylsulfonyl-4-(4-thiophen-3-yltriazol-1-yl)piperidine (CID 29180965) is 1-methylsulfonyl-4-(4-thiophen-3-yltriazol-1-yl)piperidine.
What is the SMILES notation for 1-methylsulfonyl-4-(4-thiophen-3-yltriazol-1-yl)piperidine?
The canonical SMILES for 1-methylsulfonyl-4-(4-thiophen-3-yltriazol-1-yl)piperidine is CS(=O)(=O)N1CCC(n2cc(-c3ccsc3)nn2)CC1.
What is the InChIKey of 1-methylsulfonyl-4-(4-thiophen-3-yltriazol-1-yl)piperidine?
The InChIKey is BPJWUKIBEAAAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S2/c1-20(17,18)15-5-2-11(3-6-15)16-8-12(13-14-16)10-4-7-19-9-10/h4,7-9,11H,2-3,5-6H2,1H3.
What are the key properties of 1-methylsulfonyl-4-(4-thiophen-3-yltriazol-1-yl)piperidine?
1-methylsulfonyl-4-(4-thiophen-3-yltriazol-1-yl)piperidine has a molecular weight of 312.42 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-(4-thiophen-3-yltriazol-1-yl)piperidine is sourced from PubChem (CID 29180965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).