N-[[5-(4-chloropyrazol-1-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine

C9H12ClN5OS — CID 80624071

IUPACN-[[5-(4-chloropyrazol-1-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1nnc(-n2cc(Cl)cn2)s1
InChIInChI=1S/C9H12ClN5OS/c1-16-3-2-11-5-8-13-14-9(17-8)15-6-7(10)4-12-15/h4,6,11H,2-3,5H2,1H3
InChIKeyBQWXKNXQBMSNLC-UHFFFAOYSA-N
MW273.75 g/mol
LogP1.11
Rot. Bonds6

About N-[[5-(4-chloropyrazol-1-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine

N-[[5-(4-chloropyrazol-1-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine (PubChem CID 80624071) has the molecular formula C9H12ClN5OS and a molecular weight of 273.75 g/mol. Its IUPAC name is N-[[5-(4-chloropyrazol-1-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[5-(4-chloropyrazol-1-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine
PubChem CID80624071
Molecular FormulaC9H12ClN5OS
Molecular Weight273.75 g/mol
Exact Mass273.05
IUPAC NameN-[[5-(4-chloropyrazol-1-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1nnc(-n2cc(Cl)cn2)s1
InChIInChI=1S/C9H12ClN5OS/c1-16-3-2-11-5-8-13-14-9(17-8)15-6-7(10)4-12-15/h4,6,11H,2-3,5H2,1H3
InChIKeyBQWXKNXQBMSNLC-UHFFFAOYSA-N
XLogP1.11
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.75
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chloropyrazol-1-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[5-(4-chloropyrazol-1-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine (CID 80624071) is N-[[5-(4-chloropyrazol-1-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[5-(4-chloropyrazol-1-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[5-(4-chloropyrazol-1-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine is COCCNCc1nnc(-n2cc(Cl)cn2)s1.
What is the InChIKey of N-[[5-(4-chloropyrazol-1-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine?
The InChIKey is BQWXKNXQBMSNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN5OS/c1-16-3-2-11-5-8-13-14-9(17-8)15-6-7(10)4-12-15/h4,6,11H,2-3,5H2,1H3.
What are the key properties of N-[[5-(4-chloropyrazol-1-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine?
N-[[5-(4-chloropyrazol-1-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine has a molecular weight of 273.75 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-chloropyrazol-1-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 80624071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).