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

C7H12ClN3OS — CID 80609194

IUPAC1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]propan-2-ol
SMILESCC(O)CN(C)Cc1nnc(Cl)s1
InChIInChI=1S/C7H12ClN3OS/c1-5(12)3-11(2)4-6-9-10-7(8)13-6/h5,12H,3-4H2,1-2H3
InChIKeyDXICOVPJVYPJSJ-UHFFFAOYSA-N
MW221.71 g/mol
LogP1.00
Rot. Bonds4

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

1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]propan-2-ol (PubChem CID 80609194) has the molecular formula C7H12ClN3OS and a molecular weight of 221.71 g/mol. Its IUPAC name is 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]propan-2-ol.

Molecular Properties

Compound Name1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]propan-2-ol
PubChem CID80609194
Molecular FormulaC7H12ClN3OS
Molecular Weight221.71 g/mol
Exact Mass221.04
IUPAC Name1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]propan-2-ol
SMILESCC(O)CN(C)Cc1nnc(Cl)s1
InChIInChI=1S/C7H12ClN3OS/c1-5(12)3-11(2)4-6-9-10-7(8)13-6/h5,12H,3-4H2,1-2H3
InChIKeyDXICOVPJVYPJSJ-UHFFFAOYSA-N
XLogP1.00
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.71
LogP ≤ 51.00
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-methylamino]propan-2-ol?
The IUPAC name of 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]propan-2-ol (CID 80609194) is 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]propan-2-ol.
What is the SMILES notation for 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]propan-2-ol?
The canonical SMILES for 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]propan-2-ol is CC(O)CN(C)Cc1nnc(Cl)s1.
What is the InChIKey of 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]propan-2-ol?
The InChIKey is DXICOVPJVYPJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClN3OS/c1-5(12)3-11(2)4-6-9-10-7(8)13-6/h5,12H,3-4H2,1-2H3.
What are the key properties of 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]propan-2-ol?
1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl-methylamino]propan-2-ol has a molecular weight of 221.71 g/mol, XLogP of 1.00, 4 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-methylamino]propan-2-ol is sourced from PubChem (CID 80609194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).