2-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methylsulfanyl]-5-piperidin-1-yl-1,3,4-thiadiazole

C13H18N6S2 — CID 75400780

IUPAC2-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methylsulfanyl]-5-piperidin-1-yl-1,3,4-thiadiazole
SMILESC1CCN(c2nnc(SCc3nc(C4CC4)n[nH]3)s2)CC1
InChIInChI=1S/C13H18N6S2/c1-2-6-19(7-3-1)12-17-18-13(21-12)20-8-10-14-11(16-15-10)9-4-5-9/h9H,1-8H2,(H,14,15,16)
InChIKeyQGOQYOAIPSMPMI-UHFFFAOYSA-N
MW322.46 g/mol
LogP2.82
Rot. Bonds5

About 2-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methylsulfanyl]-5-piperidin-1-yl-1,3,4-thiadiazole

2-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methylsulfanyl]-5-piperidin-1-yl-1,3,4-thiadiazole (PubChem CID 75400780) has the molecular formula C13H18N6S2 and a molecular weight of 322.46 g/mol. Its IUPAC name is 2-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methylsulfanyl]-5-piperidin-1-yl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methylsulfanyl]-5-piperidin-1-yl-1,3,4-thiadiazole
PubChem CID75400780
Molecular FormulaC13H18N6S2
Molecular Weight322.46 g/mol
Exact Mass322.10
IUPAC Name2-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methylsulfanyl]-5-piperidin-1-yl-1,3,4-thiadiazole
SMILESC1CCN(c2nnc(SCc3nc(C4CC4)n[nH]3)s2)CC1
InChIInChI=1S/C13H18N6S2/c1-2-6-19(7-3-1)12-17-18-13(21-12)20-8-10-14-11(16-15-10)9-4-5-9/h9H,1-8H2,(H,14,15,16)
InChIKeyQGOQYOAIPSMPMI-UHFFFAOYSA-N
XLogP2.82
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methylsulfanyl]-5-piperidin-1-yl-1,3,4-thiadiazole?
The IUPAC name of 2-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methylsulfanyl]-5-piperidin-1-yl-1,3,4-thiadiazole (CID 75400780) is 2-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methylsulfanyl]-5-piperidin-1-yl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methylsulfanyl]-5-piperidin-1-yl-1,3,4-thiadiazole?
The canonical SMILES for 2-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methylsulfanyl]-5-piperidin-1-yl-1,3,4-thiadiazole is C1CCN(c2nnc(SCc3nc(C4CC4)n[nH]3)s2)CC1.
What is the InChIKey of 2-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methylsulfanyl]-5-piperidin-1-yl-1,3,4-thiadiazole?
The InChIKey is QGOQYOAIPSMPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6S2/c1-2-6-19(7-3-1)12-17-18-13(21-12)20-8-10-14-11(16-15-10)9-4-5-9/h9H,1-8H2,(H,14,15,16).
What are the key properties of 2-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methylsulfanyl]-5-piperidin-1-yl-1,3,4-thiadiazole?
2-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methylsulfanyl]-5-piperidin-1-yl-1,3,4-thiadiazole has a molecular weight of 322.46 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methylsulfanyl]-5-piperidin-1-yl-1,3,4-thiadiazole is sourced from PubChem (CID 75400780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).