1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-ethylamino]-2-methylpropan-2-ol

C9H16ClN3OS — CID 80611171

IUPAC1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-ethylamino]-2-methylpropan-2-ol
SMILESCCN(Cc1nnc(Cl)s1)CC(C)(C)O
InChIInChI=1S/C9H16ClN3OS/c1-4-13(6-9(2,3)14)5-7-11-12-8(10)15-7/h14H,4-6H2,1-3H3
InChIKeyNFZRQIRZGZQMEO-UHFFFAOYSA-N
MW249.77 g/mol
LogP1.78
Rot. Bonds5

About 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-ethylamino]-2-methylpropan-2-ol

1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-ethylamino]-2-methylpropan-2-ol (PubChem CID 80611171) has the molecular formula C9H16ClN3OS and a molecular weight of 249.77 g/mol. Its IUPAC name is 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-ethylamino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-ethylamino]-2-methylpropan-2-ol
PubChem CID80611171
Molecular FormulaC9H16ClN3OS
Molecular Weight249.77 g/mol
Exact Mass249.07
IUPAC Name1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-ethylamino]-2-methylpropan-2-ol
SMILESCCN(Cc1nnc(Cl)s1)CC(C)(C)O
InChIInChI=1S/C9H16ClN3OS/c1-4-13(6-9(2,3)14)5-7-11-12-8(10)15-7/h14H,4-6H2,1-3H3
InChIKeyNFZRQIRZGZQMEO-UHFFFAOYSA-N
XLogP1.78
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.77
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-ethylamino]-2-methylpropan-2-ol?
The IUPAC name of 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-ethylamino]-2-methylpropan-2-ol (CID 80611171) is 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-ethylamino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-ethylamino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-ethylamino]-2-methylpropan-2-ol is CCN(Cc1nnc(Cl)s1)CC(C)(C)O.
What is the InChIKey of 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-ethylamino]-2-methylpropan-2-ol?
The InChIKey is NFZRQIRZGZQMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3OS/c1-4-13(6-9(2,3)14)5-7-11-12-8(10)15-7/h14H,4-6H2,1-3H3.
What are the key properties of 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-ethylamino]-2-methylpropan-2-ol?
1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-ethylamino]-2-methylpropan-2-ol has a molecular weight of 249.77 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-ethylamino]-2-methylpropan-2-ol is sourced from PubChem (CID 80611171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).