6-[(3S)-1-propan-2-ylpiperidin-3-yl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C14H23N5S — CID 95509767

IUPAC6-[(3S)-1-propan-2-ylpiperidin-3-yl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCCc1nnc2sc([C@H]3CCCN(C(C)C)C3)nn12
InChIInChI=1S/C14H23N5S/c1-4-6-12-15-16-14-19(12)17-13(20-14)11-7-5-8-18(9-11)10(2)3/h10-11H,4-9H2,1-3H3/t11-/m0/s1
InChIKeyKFHXHBJHRPBFOK-NSHDSACASA-N
MW293.44 g/mol
LogP2.73
Rot. Bonds4

About 6-[(3S)-1-propan-2-ylpiperidin-3-yl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-[(3S)-1-propan-2-ylpiperidin-3-yl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 95509767) has the molecular formula C14H23N5S and a molecular weight of 293.44 g/mol. Its IUPAC name is 6-[(3S)-1-propan-2-ylpiperidin-3-yl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[(3S)-1-propan-2-ylpiperidin-3-yl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID95509767
Molecular FormulaC14H23N5S
Molecular Weight293.44 g/mol
Exact Mass293.17
IUPAC Name6-[(3S)-1-propan-2-ylpiperidin-3-yl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCCc1nnc2sc([C@H]3CCCN(C(C)C)C3)nn12
InChIInChI=1S/C14H23N5S/c1-4-6-12-15-16-14-19(12)17-13(20-14)11-7-5-8-18(9-11)10(2)3/h10-11H,4-9H2,1-3H3/t11-/m0/s1
InChIKeyKFHXHBJHRPBFOK-NSHDSACASA-N
XLogP2.73
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-1-propan-2-ylpiperidin-3-yl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-[(3S)-1-propan-2-ylpiperidin-3-yl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 95509767) is 6-[(3S)-1-propan-2-ylpiperidin-3-yl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[(3S)-1-propan-2-ylpiperidin-3-yl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[(3S)-1-propan-2-ylpiperidin-3-yl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCCc1nnc2sc([C@H]3CCCN(C(C)C)C3)nn12.
What is the InChIKey of 6-[(3S)-1-propan-2-ylpiperidin-3-yl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is KFHXHBJHRPBFOK-NSHDSACASA-N. The full InChI is InChI=1S/C14H23N5S/c1-4-6-12-15-16-14-19(12)17-13(20-14)11-7-5-8-18(9-11)10(2)3/h10-11H,4-9H2,1-3H3/t11-/m0/s1.
What are the key properties of 6-[(3S)-1-propan-2-ylpiperidin-3-yl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[(3S)-1-propan-2-ylpiperidin-3-yl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 293.44 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-1-propan-2-ylpiperidin-3-yl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 95509767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).