2-isoquinolin-4-yl-5-propyl-1,3,4-thiadiazole

C14H13N3S — CID 167745080

IUPAC2-isoquinolin-4-yl-5-propyl-1,3,4-thiadiazole
SMILESCCCc1nnc(-c2cncc3ccccc23)s1
InChIInChI=1S/C14H13N3S/c1-2-5-13-16-17-14(18-13)12-9-15-8-10-6-3-4-7-11(10)12/h3-4,6-9H,2,5H2,1H3
InChIKeyBZUGNVKXNBPUAE-UHFFFAOYSA-N
MW255.35 g/mol
LogP3.71
Rot. Bonds3

About 2-isoquinolin-4-yl-5-propyl-1,3,4-thiadiazole

2-isoquinolin-4-yl-5-propyl-1,3,4-thiadiazole (PubChem CID 167745080) has the molecular formula C14H13N3S and a molecular weight of 255.35 g/mol. Its IUPAC name is 2-isoquinolin-4-yl-5-propyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-isoquinolin-4-yl-5-propyl-1,3,4-thiadiazole
PubChem CID167745080
Molecular FormulaC14H13N3S
Molecular Weight255.35 g/mol
Exact Mass255.08
IUPAC Name2-isoquinolin-4-yl-5-propyl-1,3,4-thiadiazole
SMILESCCCc1nnc(-c2cncc3ccccc23)s1
InChIInChI=1S/C14H13N3S/c1-2-5-13-16-17-14(18-13)12-9-15-8-10-6-3-4-7-11(10)12/h3-4,6-9H,2,5H2,1H3
InChIKeyBZUGNVKXNBPUAE-UHFFFAOYSA-N
XLogP3.71
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-4-yl-5-propyl-1,3,4-thiadiazole?
The IUPAC name of 2-isoquinolin-4-yl-5-propyl-1,3,4-thiadiazole (CID 167745080) is 2-isoquinolin-4-yl-5-propyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-isoquinolin-4-yl-5-propyl-1,3,4-thiadiazole?
The canonical SMILES for 2-isoquinolin-4-yl-5-propyl-1,3,4-thiadiazole is CCCc1nnc(-c2cncc3ccccc23)s1.
What is the InChIKey of 2-isoquinolin-4-yl-5-propyl-1,3,4-thiadiazole?
The InChIKey is BZUGNVKXNBPUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3S/c1-2-5-13-16-17-14(18-13)12-9-15-8-10-6-3-4-7-11(10)12/h3-4,6-9H,2,5H2,1H3.
What are the key properties of 2-isoquinolin-4-yl-5-propyl-1,3,4-thiadiazole?
2-isoquinolin-4-yl-5-propyl-1,3,4-thiadiazole has a molecular weight of 255.35 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-4-yl-5-propyl-1,3,4-thiadiazole is sourced from PubChem (CID 167745080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).