3-chloro-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile

C12H10ClN3S — CID 63092764

IUPAC3-chloro-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile
SMILESCc1ncc(CNc2ccc(C#N)cc2Cl)s1
InChIInChI=1S/C12H10ClN3S/c1-8-15-6-10(17-8)7-16-12-3-2-9(5-14)4-11(12)13/h2-4,6,16H,7H2,1H3
InChIKeyJGUFDMCZESXXHT-UHFFFAOYSA-N
MW263.75 g/mol
LogP3.59
Rot. Bonds3

About 3-chloro-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile

3-chloro-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile (PubChem CID 63092764) has the molecular formula C12H10ClN3S and a molecular weight of 263.75 g/mol. Its IUPAC name is 3-chloro-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile
PubChem CID63092764
Molecular FormulaC12H10ClN3S
Molecular Weight263.75 g/mol
Exact Mass263.03
IUPAC Name3-chloro-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile
SMILESCc1ncc(CNc2ccc(C#N)cc2Cl)s1
InChIInChI=1S/C12H10ClN3S/c1-8-15-6-10(17-8)7-16-12-3-2-9(5-14)4-11(12)13/h2-4,6,16H,7H2,1H3
InChIKeyJGUFDMCZESXXHT-UHFFFAOYSA-N
XLogP3.59
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 ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 113444131
2-chloro-4-cyano-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 103989194
3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-nitrobenzonitrile
CID 104713538
2-chloro-6-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 62500593
5-[(2-chloro-4-cyanoanilino)methyl]thiophene-3-carbonitrile
CID 114003380
3-chloro-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]benzonitrile
CID 114003414
6-chloro-2-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pyridin-3-amine
CID 107266335
5-chloro-2-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 60941064
3-fluoro-4-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]benzonitrile
CID 61281030
3-chloro-4-[(2-chloro-4-methylphenyl)methylamino]benzonitrile
CID 107807744
3-chloro-4-[(4-ethylphenyl)methylamino]benzonitrile
CID 106899839
3-chloro-4-(1H-imidazol-2-ylmethylamino)benzonitrile
CID 64532464

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile?
The IUPAC name of 3-chloro-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile (CID 63092764) is 3-chloro-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile?
The canonical SMILES for 3-chloro-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile is Cc1ncc(CNc2ccc(C#N)cc2Cl)s1.
What is the InChIKey of 3-chloro-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile?
The InChIKey is JGUFDMCZESXXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3S/c1-8-15-6-10(17-8)7-16-12-3-2-9(5-14)4-11(12)13/h2-4,6,16H,7H2,1H3.
What are the key properties of 3-chloro-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile?
3-chloro-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile has a molecular weight of 263.75 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile is sourced from PubChem (CID 63092764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).