1-[5-(4-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine

C12H13ClFN3S — CID 114025397

IUPAC1-[5-(4-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine
SMILESCCC(NC)c1nnc(-c2ccc(Cl)c(F)c2)s1
InChIInChI=1S/C12H13ClFN3S/c1-3-10(15-2)12-17-16-11(18-12)7-4-5-8(13)9(14)6-7/h4-6,10,15H,3H2,1-2H3
InChIKeyZMAJDYDYFXKKRL-UHFFFAOYSA-N
MW285.78 g/mol
LogP3.67
Rot. Bonds4

About 1-[5-(4-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine

1-[5-(4-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine (PubChem CID 114025397) has the molecular formula C12H13ClFN3S and a molecular weight of 285.78 g/mol. Its IUPAC name is 1-[5-(4-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name1-[5-(4-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine
PubChem CID114025397
Molecular FormulaC12H13ClFN3S
Molecular Weight285.78 g/mol
Exact Mass285.05
IUPAC Name1-[5-(4-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine
SMILESCCC(NC)c1nnc(-c2ccc(Cl)c(F)c2)s1
InChIInChI=1S/C12H13ClFN3S/c1-3-10(15-2)12-17-16-11(18-12)7-4-5-8(13)9(14)6-7/h4-6,10,15H,3H2,1-2H3
InChIKeyZMAJDYDYFXKKRL-UHFFFAOYSA-N
XLogP3.67
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(3-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine
CID 114025396
2-(4-chloro-3-fluorophenyl)-5-[chloro(phenyl)methyl]-1,3,4-thiadiazole
CID 107995024
N-methyl-1-[5-(5-methylfuran-3-yl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 114823838
1-[5-(4-chloro-3-fluorophenyl)furan-2-yl]-N-methylpropan-1-amine
CID 62633284
N-[1-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
CID 82879484
1-[5-(4-chloro-3-fluorophenyl)thiophen-2-yl]-N-ethylpropan-1-amine
CID 63400821
1-[5-(3-bromo-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 114020283
N-[2-[5-(4-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]cyclopropanamine
CID 107995167
N-methyl-1-[5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 114033578
1-(3,4-dichlorophenyl)-N-methylpropan-1-amine
CID 43486460
1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine
CID 107883348
1-[5-(3-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 107995047

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine?
The IUPAC name of 1-[5-(4-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine (CID 114025397) is 1-[5-(4-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 1-[5-(4-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine?
The canonical SMILES for 1-[5-(4-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine is CCC(NC)c1nnc(-c2ccc(Cl)c(F)c2)s1.
What is the InChIKey of 1-[5-(4-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine?
The InChIKey is ZMAJDYDYFXKKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3S/c1-3-10(15-2)12-17-16-11(18-12)7-4-5-8(13)9(14)6-7/h4-6,10,15H,3H2,1-2H3.
What are the key properties of 1-[5-(4-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine?
1-[5-(4-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine has a molecular weight of 285.78 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 114025397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).