1-(3-chloro-4-methylanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol

C12H14ClN3O2S — CID 60896301

IUPAC1-(3-chloro-4-methylanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
SMILESCc1ccc(NCC(O)COc2cnsn2)cc1Cl
InChIInChI=1S/C12H14ClN3O2S/c1-8-2-3-9(4-11(8)13)14-5-10(17)7-18-12-6-15-19-16-12/h2-4,6,10,14,17H,5,7H2,1H3
InChIKeyHFBWJRLODJEVOF-UHFFFAOYSA-N
MW299.78 g/mol
LogP2.35
Rot. Bonds6

About 1-(3-chloro-4-methylanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol

1-(3-chloro-4-methylanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol (PubChem CID 60896301) has the molecular formula C12H14ClN3O2S and a molecular weight of 299.78 g/mol. Its IUPAC name is 1-(3-chloro-4-methylanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol.

Molecular Properties

Compound Name1-(3-chloro-4-methylanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
PubChem CID60896301
Molecular FormulaC12H14ClN3O2S
Molecular Weight299.78 g/mol
Exact Mass299.05
IUPAC Name1-(3-chloro-4-methylanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
SMILESCc1ccc(NCC(O)COc2cnsn2)cc1Cl
InChIInChI=1S/C12H14ClN3O2S/c1-8-2-3-9(4-11(8)13)14-5-10(17)7-18-12-6-15-19-16-12/h2-4,6,10,14,17H,5,7H2,1H3
InChIKeyHFBWJRLODJEVOF-UHFFFAOYSA-N
XLogP2.35
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-chloroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 60898515
1-(3-chloro-2-methylanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 60897095
1-(2,5-dichloroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 60898964
1-(3-fluoro-5-methylanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 79055249
1-(4-bromo-2,6-dichloroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 60899469
1-(2-methoxyethylamino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 60904146
1-(2,2-dimethylhydrazinyl)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 83014161
1-[(3-methylphenyl)methylamino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 54937990
1-(1-methoxypropan-2-ylamino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 60898042
1-(2-cyclopropylpropan-2-ylamino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 104577999
(2R)-1-(3,4-dimethylanilino)-3-[4-[(2R)-3-(3,4-dimethylanilino)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 1362683
1-[[(1R)-1-(3-bromophenyl)ethyl]amino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 81382477

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol?
The IUPAC name of 1-(3-chloro-4-methylanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol (CID 60896301) is 1-(3-chloro-4-methylanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol.
What is the SMILES notation for 1-(3-chloro-4-methylanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol?
The canonical SMILES for 1-(3-chloro-4-methylanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol is Cc1ccc(NCC(O)COc2cnsn2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol?
The InChIKey is HFBWJRLODJEVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2S/c1-8-2-3-9(4-11(8)13)14-5-10(17)7-18-12-6-15-19-16-12/h2-4,6,10,14,17H,5,7H2,1H3.
What are the key properties of 1-(3-chloro-4-methylanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol?
1-(3-chloro-4-methylanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol has a molecular weight of 299.78 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol is sourced from PubChem (CID 60896301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).