2-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-thiazole

C12H9ClN4S — CID 54597506

IUPAC2-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-thiazole
SMILESClc1ccc(-c2nc(Cn3cncn3)cs2)cc1
InChIInChI=1S/C12H9ClN4S/c13-10-3-1-9(2-4-10)12-16-11(6-18-12)5-17-8-14-7-15-17/h1-4,6-8H,5H2
InChIKeyKNBMGWNWKZKOQK-UHFFFAOYSA-N
MW276.75 g/mol
LogP3.10
Rot. Bonds3

About 2-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-thiazole

2-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-thiazole (PubChem CID 54597506) has the molecular formula C12H9ClN4S and a molecular weight of 276.75 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-thiazole
PubChem CID54597506
Molecular FormulaC12H9ClN4S
Molecular Weight276.75 g/mol
Exact Mass276.02
IUPAC Name2-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-thiazole
SMILESClc1ccc(-c2nc(Cn3cncn3)cs2)cc1
InChIInChI=1S/C12H9ClN4S/c13-10-3-1-9(2-4-10)12-16-11(6-18-12)5-17-8-14-7-15-17/h1-4,6-8H,5H2
InChIKeyKNBMGWNWKZKOQK-UHFFFAOYSA-N
XLogP3.10
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.75
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 9420018
1-[(E)-(4-chlorophenyl)methylideneamino]-5-methyl-4-(1,3-thiazol-2-yl)imidazol-2-amine
CID 46228717
1-(4-Phenyl-thiazol-2-yl)-1H-tetrazole
CID 650443
4-(4-chlorophenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methyleneamino]thiazol-2-amine
CID 86580306
4-(4-chlorophenyl)-N-[(E)-[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]thiazol-2-amine
CID 11177865
4-(4-bromophenyl)-N-[(E)-[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]thiazol-2-amine
CID 11260020
3-(4-Isopropylthiazol-2-yl)-6-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 46203175
N-[(E)-[1-(4-bromophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-4-(4-chlorophenyl)thiazol-2-amine
CID 66572886
1-[(2-(4-Chlorophenyl) thiazol-4-yl)methyl]-1h-imidazole
CID 47131638
4-(2,4-Dichlorophenyl)-5-(1H-1,2,4-triazol-1-yl)-1,3-thiazol-2-amine
CID 548314
2-Phenyl-4-[[2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole
CID 53586270
2-Benzyl-4-[[2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole
CID 53586919

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-thiazole?
The IUPAC name of 2-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-thiazole (CID 54597506) is 2-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-thiazole.
What is the SMILES notation for 2-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-thiazole?
The canonical SMILES for 2-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-thiazole is Clc1ccc(-c2nc(Cn3cncn3)cs2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-thiazole?
The InChIKey is KNBMGWNWKZKOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4S/c13-10-3-1-9(2-4-10)12-16-11(6-18-12)5-17-8-14-7-15-17/h1-4,6-8H,5H2.
What are the key properties of 2-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-thiazole?
2-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-thiazole has a molecular weight of 276.75 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-thiazole is sourced from PubChem (CID 54597506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).