1-(4-chlorophenyl)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]propane-1,3-diol

C12H14ClN3O2S — CID 126837794

IUPAC1-(4-chlorophenyl)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]propane-1,3-diol
SMILESCc1nsc(NC(CO)C(O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C12H14ClN3O2S/c1-7-14-12(19-16-7)15-10(6-17)11(18)8-2-4-9(13)5-3-8/h2-5,10-11,17-18H,6H2,1H3,(H,14,15,16)
InChIKeyQYPJZZSXLLMJNA-UHFFFAOYSA-N
MW299.78 g/mol
LogP2.01
Rot. Bonds5

About 1-(4-chlorophenyl)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]propane-1,3-diol

1-(4-chlorophenyl)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]propane-1,3-diol (PubChem CID 126837794) has the molecular formula C12H14ClN3O2S and a molecular weight of 299.78 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]propane-1,3-diol.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]propane-1,3-diol
PubChem CID126837794
Molecular FormulaC12H14ClN3O2S
Molecular Weight299.78 g/mol
Exact Mass299.05
IUPAC Name1-(4-chlorophenyl)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]propane-1,3-diol
SMILESCc1nsc(NC(CO)C(O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C12H14ClN3O2S/c1-7-14-12(19-16-7)15-10(6-17)11(18)8-2-4-9(13)5-3-8/h2-5,10-11,17-18H,6H2,1H3,(H,14,15,16)
InChIKeyQYPJZZSXLLMJNA-UHFFFAOYSA-N
XLogP2.01
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-(4-chlorophenyl)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]propane-1,3-diol with MolForge

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Related Compounds

1-(4-chlorophenyl)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propane-1,3-diol
CID 126837790
1-(4-chloro-3-fluorophenyl)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]ethanol
CID 133430857
2,2-dichloro-N-[1-(4-chlorophenyl)-1,3-dihydroxypropan-2-yl]acetamide
CID 23274982
3-methyl-2-N-(3-methyl-1,2,4-thiadiazol-5-yl)butane-1,2-diamine
CID 65273090
3-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butan-1-ol
CID 79033406
(1S,2R)-1-(4-chlorophenyl)-2-methylpropane-1,3-diol
CID 122579159
2-[1-(4-chlorophenyl)ethylamino]-3-methylbutan-1-ol;hydrochloride
CID 122360330
1,2-bis(4-chlorophenyl)ethane-1,2-diol
CID 588012
3-methyl-N-(2-methyl-1-phenylpropyl)-1,2,4-thiadiazol-5-amine
CID 133345383
(2R)-2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-3-methylbutan-1-ol
CID 124511733
(2S)-3-methyl-2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]butan-1-ol
CID 79246881
N'-(3-methyl-1,2,4-thiadiazol-5-yl)ethane-1,2-diamine
CID 65267731

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]propane-1,3-diol?
The IUPAC name of 1-(4-chlorophenyl)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]propane-1,3-diol (CID 126837794) is 1-(4-chlorophenyl)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]propane-1,3-diol.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]propane-1,3-diol?
The canonical SMILES for 1-(4-chlorophenyl)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]propane-1,3-diol is Cc1nsc(NC(CO)C(O)c2ccc(Cl)cc2)n1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]propane-1,3-diol?
The InChIKey is QYPJZZSXLLMJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2S/c1-7-14-12(19-16-7)15-10(6-17)11(18)8-2-4-9(13)5-3-8/h2-5,10-11,17-18H,6H2,1H3,(H,14,15,16).
What are the key properties of 1-(4-chlorophenyl)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]propane-1,3-diol?
1-(4-chlorophenyl)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]propane-1,3-diol has a molecular weight of 299.78 g/mol, XLogP of 2.01, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]propane-1,3-diol is sourced from PubChem (CID 126837794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).