3-[(4-chlorophenyl)methyl]-N-ethoxy-1,2,4-thiadiazol-5-amine

C11H12ClN3OS — CID 4566415

IUPAC3-[(4-chlorophenyl)methyl]-N-ethoxy-1,2,4-thiadiazol-5-amine
SMILESCCONc1nc(Cc2ccc(Cl)cc2)ns1
InChIInChI=1S/C11H12ClN3OS/c1-2-16-14-11-13-10(15-17-11)7-8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3,(H,13,14,15)
InChIKeyBAKIXKXXWNCXEQ-UHFFFAOYSA-N
MW269.76 g/mol
LogP3.15
Rot. Bonds5

About 3-[(4-chlorophenyl)methyl]-N-ethoxy-1,2,4-thiadiazol-5-amine

3-[(4-chlorophenyl)methyl]-N-ethoxy-1,2,4-thiadiazol-5-amine (PubChem CID 4566415) has the molecular formula C11H12ClN3OS and a molecular weight of 269.76 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-N-ethoxy-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-N-ethoxy-1,2,4-thiadiazol-5-amine
PubChem CID4566415
Molecular FormulaC11H12ClN3OS
Molecular Weight269.76 g/mol
Exact Mass269.04
IUPAC Name3-[(4-chlorophenyl)methyl]-N-ethoxy-1,2,4-thiadiazol-5-amine
SMILESCCONc1nc(Cc2ccc(Cl)cc2)ns1
InChIInChI=1S/C11H12ClN3OS/c1-2-16-14-11-13-10(15-17-11)7-8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3,(H,13,14,15)
InChIKeyBAKIXKXXWNCXEQ-UHFFFAOYSA-N
XLogP3.15
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.76
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazole
CID 46318460
N'-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine
CID 66878976
N-[2-(4-chlorophenyl)ethyl]-3-ethyl-1,2,4-thiadiazol-5-amine
CID 65277041
N-[2-(4-chlorophenyl)ethyl]-3-propyl-1,2,4-thiadiazol-5-amine
CID 65277040
1-N-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1-(4-methoxyphenyl)sulfonylbutane-1,2-diamine
CID 66878388
1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-1,2-diamine
CID 143676340
N-[4-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]butan-2-yl]-4-methoxybenzenesulfonamide
CID 90991156
N-(2-methoxyethyl)-3-[(4-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine
CID 65268124
N-propyl-3-(pyridin-4-ylmethyl)-1,2,4-thiadiazol-5-amine
CID 65268531
3-[(4-chlorophenyl)sulfanylmethyl]-N-methyl-1,2,4-thiadiazol-5-amine
CID 66144604
3-N-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine
CID 66879276
4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-ethylpiperazine-1-carboxamide
CID 4242322

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-N-ethoxy-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-N-ethoxy-1,2,4-thiadiazol-5-amine (CID 4566415) is 3-[(4-chlorophenyl)methyl]-N-ethoxy-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-N-ethoxy-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-N-ethoxy-1,2,4-thiadiazol-5-amine is CCONc1nc(Cc2ccc(Cl)cc2)ns1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-N-ethoxy-1,2,4-thiadiazol-5-amine?
The InChIKey is BAKIXKXXWNCXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3OS/c1-2-16-14-11-13-10(15-17-11)7-8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3,(H,13,14,15).
What are the key properties of 3-[(4-chlorophenyl)methyl]-N-ethoxy-1,2,4-thiadiazol-5-amine?
3-[(4-chlorophenyl)methyl]-N-ethoxy-1,2,4-thiadiazol-5-amine has a molecular weight of 269.76 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-N-ethoxy-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 4566415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).