2-[butyl-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]amino]ethanol

C9H16ClN3OS — CID 80611159

IUPAC2-[butyl-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]amino]ethanol
SMILESCCCCN(CCO)Cc1nnc(Cl)s1
InChIInChI=1S/C9H16ClN3OS/c1-2-3-4-13(5-6-14)7-8-11-12-9(10)15-8/h14H,2-7H2,1H3
InChIKeyPHKKMQYNWJXNCE-UHFFFAOYSA-N
MW249.77 g/mol
LogP1.79
Rot. Bonds7

About 2-[butyl-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]amino]ethanol

2-[butyl-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]amino]ethanol (PubChem CID 80611159) has the molecular formula C9H16ClN3OS and a molecular weight of 249.77 g/mol. Its IUPAC name is 2-[butyl-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]amino]ethanol.

Molecular Properties

Compound Name2-[butyl-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]amino]ethanol
PubChem CID80611159
Molecular FormulaC9H16ClN3OS
Molecular Weight249.77 g/mol
Exact Mass249.07
IUPAC Name2-[butyl-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]amino]ethanol
SMILESCCCCN(CCO)Cc1nnc(Cl)s1
InChIInChI=1S/C9H16ClN3OS/c1-2-3-4-13(5-6-14)7-8-11-12-9(10)15-8/h14H,2-7H2,1H3
InChIKeyPHKKMQYNWJXNCE-UHFFFAOYSA-N
XLogP1.79
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.77
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[butyl-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]amino]ethanol?
The IUPAC name of 2-[butyl-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]amino]ethanol (CID 80611159) is 2-[butyl-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]amino]ethanol.
What is the SMILES notation for 2-[butyl-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]amino]ethanol?
The canonical SMILES for 2-[butyl-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]amino]ethanol is CCCCN(CCO)Cc1nnc(Cl)s1.
What is the InChIKey of 2-[butyl-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]amino]ethanol?
The InChIKey is PHKKMQYNWJXNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3OS/c1-2-3-4-13(5-6-14)7-8-11-12-9(10)15-8/h14H,2-7H2,1H3.
What are the key properties of 2-[butyl-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]amino]ethanol?
2-[butyl-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]amino]ethanol has a molecular weight of 249.77 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]amino]ethanol is sourced from PubChem (CID 80611159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).