3-phenyl-5-pyrrolidin-1-yl-1,2,4-thiadiazole

C12H13N3S — CID 2725971

IUPAC3-phenyl-5-pyrrolidin-1-yl-1,2,4-thiadiazole
SMILESc1ccc(-c2nsc(N3CCCC3)n2)cc1
InChIInChI=1S/C12H13N3S/c1-2-6-10(7-3-1)11-13-12(16-14-11)15-8-4-5-9-15/h1-3,6-7H,4-5,8-9H2
InChIKeySPOWNNNXWNHBDQ-UHFFFAOYSA-N
MW231.32 g/mol
LogP2.81
Rot. Bonds2

About 3-phenyl-5-pyrrolidin-1-yl-1,2,4-thiadiazole

3-phenyl-5-pyrrolidin-1-yl-1,2,4-thiadiazole (PubChem CID 2725971) has the molecular formula C12H13N3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 3-phenyl-5-pyrrolidin-1-yl-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-phenyl-5-pyrrolidin-1-yl-1,2,4-thiadiazole
PubChem CID2725971
Molecular FormulaC12H13N3S
Molecular Weight231.32 g/mol
Exact Mass231.08
IUPAC Name3-phenyl-5-pyrrolidin-1-yl-1,2,4-thiadiazole
SMILESc1ccc(-c2nsc(N3CCCC3)n2)cc1
InChIInChI=1S/C12H13N3S/c1-2-6-10(7-3-1)11-13-12(16-14-11)15-8-4-5-9-15/h1-3,6-7H,4-5,8-9H2
InChIKeySPOWNNNXWNHBDQ-UHFFFAOYSA-N
XLogP2.81
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5-pyrrolidin-1-yl-1,2,4-thiadiazole?
The IUPAC name of 3-phenyl-5-pyrrolidin-1-yl-1,2,4-thiadiazole (CID 2725971) is 3-phenyl-5-pyrrolidin-1-yl-1,2,4-thiadiazole.
What is the SMILES notation for 3-phenyl-5-pyrrolidin-1-yl-1,2,4-thiadiazole?
The canonical SMILES for 3-phenyl-5-pyrrolidin-1-yl-1,2,4-thiadiazole is c1ccc(-c2nsc(N3CCCC3)n2)cc1.
What is the InChIKey of 3-phenyl-5-pyrrolidin-1-yl-1,2,4-thiadiazole?
The InChIKey is SPOWNNNXWNHBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S/c1-2-6-10(7-3-1)11-13-12(16-14-11)15-8-4-5-9-15/h1-3,6-7H,4-5,8-9H2.
What are the key properties of 3-phenyl-5-pyrrolidin-1-yl-1,2,4-thiadiazole?
3-phenyl-5-pyrrolidin-1-yl-1,2,4-thiadiazole has a molecular weight of 231.32 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5-pyrrolidin-1-yl-1,2,4-thiadiazole is sourced from PubChem (CID 2725971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).