3-chloro-4-[1-(1,3-thiazol-5-yl)ethylamino]benzonitrile

C12H10ClN3S — CID 114003385

IUPAC3-chloro-4-[1-(1,3-thiazol-5-yl)ethylamino]benzonitrile
SMILESCC(Nc1ccc(C#N)cc1Cl)c1cncs1
InChIInChI=1S/C12H10ClN3S/c1-8(12-6-15-7-17-12)16-11-3-2-9(5-14)4-10(11)13/h2-4,6-8,16H,1H3
InChIKeyBQOSJKKNXIBPDX-UHFFFAOYSA-N
MW263.75 g/mol
LogP3.84
Rot. Bonds3

About 3-chloro-4-[1-(1,3-thiazol-5-yl)ethylamino]benzonitrile

3-chloro-4-[1-(1,3-thiazol-5-yl)ethylamino]benzonitrile (PubChem CID 114003385) has the molecular formula C12H10ClN3S and a molecular weight of 263.75 g/mol. Its IUPAC name is 3-chloro-4-[1-(1,3-thiazol-5-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[1-(1,3-thiazol-5-yl)ethylamino]benzonitrile
PubChem CID114003385
Molecular FormulaC12H10ClN3S
Molecular Weight263.75 g/mol
Exact Mass263.03
IUPAC Name3-chloro-4-[1-(1,3-thiazol-5-yl)ethylamino]benzonitrile
SMILESCC(Nc1ccc(C#N)cc1Cl)c1cncs1
InChIInChI=1S/C12H10ClN3S/c1-8(12-6-15-7-17-12)16-11-3-2-9(5-14)4-10(11)13/h2-4,6-8,16H,1H3
InChIKeyBQOSJKKNXIBPDX-UHFFFAOYSA-N
XLogP3.84
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.75
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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3-chloro-4-(1,1-dimethoxypropan-2-ylamino)benzonitrile
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3-chloro-4-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]benzonitrile
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3-chloro-4-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]benzonitrile
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2-chloro-4-[1-(1,3-thiazol-5-yl)ethylamino]phenol
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[1-(1,3-thiazol-5-yl)ethylamino]benzonitrile?
The IUPAC name of 3-chloro-4-[1-(1,3-thiazol-5-yl)ethylamino]benzonitrile (CID 114003385) is 3-chloro-4-[1-(1,3-thiazol-5-yl)ethylamino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[1-(1,3-thiazol-5-yl)ethylamino]benzonitrile?
The canonical SMILES for 3-chloro-4-[1-(1,3-thiazol-5-yl)ethylamino]benzonitrile is CC(Nc1ccc(C#N)cc1Cl)c1cncs1.
What is the InChIKey of 3-chloro-4-[1-(1,3-thiazol-5-yl)ethylamino]benzonitrile?
The InChIKey is BQOSJKKNXIBPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3S/c1-8(12-6-15-7-17-12)16-11-3-2-9(5-14)4-10(11)13/h2-4,6-8,16H,1H3.
What are the key properties of 3-chloro-4-[1-(1,3-thiazol-5-yl)ethylamino]benzonitrile?
3-chloro-4-[1-(1,3-thiazol-5-yl)ethylamino]benzonitrile has a molecular weight of 263.75 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[1-(1,3-thiazol-5-yl)ethylamino]benzonitrile is sourced from PubChem (CID 114003385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).