4-chloro-5-(chloromethyl)-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1,3-thiazole

C10H12Cl2N4S — CID 80687595

IUPAC4-chloro-5-(chloromethyl)-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1,3-thiazole
SMILESCCc1nc(CC)n(-c2nc(Cl)c(CCl)s2)n1
InChIInChI=1S/C10H12Cl2N4S/c1-3-7-13-8(4-2)16(15-7)10-14-9(12)6(5-11)17-10/h3-5H2,1-2H3
InChIKeyTWCKPVYPTFDUEN-UHFFFAOYSA-N
MW291.21 g/mol
LogP3.24
Rot. Bonds4

About 4-chloro-5-(chloromethyl)-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1,3-thiazole

4-chloro-5-(chloromethyl)-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1,3-thiazole (PubChem CID 80687595) has the molecular formula C10H12Cl2N4S and a molecular weight of 291.21 g/mol. Its IUPAC name is 4-chloro-5-(chloromethyl)-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-chloro-5-(chloromethyl)-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1,3-thiazole
PubChem CID80687595
Molecular FormulaC10H12Cl2N4S
Molecular Weight291.21 g/mol
Exact Mass290.02
IUPAC Name4-chloro-5-(chloromethyl)-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1,3-thiazole
SMILESCCc1nc(CC)n(-c2nc(Cl)c(CCl)s2)n1
InChIInChI=1S/C10H12Cl2N4S/c1-3-7-13-8(4-2)16(15-7)10-14-9(12)6(5-11)17-10/h3-5H2,1-2H3
InChIKeyTWCKPVYPTFDUEN-UHFFFAOYSA-N
XLogP3.24
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.21
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-Chloro-5-(chloromethyl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole
CID 80688423
[4-Chloro-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1,3-thiazol-5-yl]methanol
CID 80692812
[4-Chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazol-5-yl]methanol
CID 80693549
4-Chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbonitrile
CID 130580732

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(chloromethyl)-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1,3-thiazole?
The IUPAC name of 4-chloro-5-(chloromethyl)-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1,3-thiazole (CID 80687595) is 4-chloro-5-(chloromethyl)-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1,3-thiazole.
What is the SMILES notation for 4-chloro-5-(chloromethyl)-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1,3-thiazole?
The canonical SMILES for 4-chloro-5-(chloromethyl)-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1,3-thiazole is CCc1nc(CC)n(-c2nc(Cl)c(CCl)s2)n1.
What is the InChIKey of 4-chloro-5-(chloromethyl)-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1,3-thiazole?
The InChIKey is TWCKPVYPTFDUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl2N4S/c1-3-7-13-8(4-2)16(15-7)10-14-9(12)6(5-11)17-10/h3-5H2,1-2H3.
What are the key properties of 4-chloro-5-(chloromethyl)-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1,3-thiazole?
4-chloro-5-(chloromethyl)-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1,3-thiazole has a molecular weight of 291.21 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(chloromethyl)-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1,3-thiazole is sourced from PubChem (CID 80687595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).