3-[(4-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrimidine

C12H9ClN4S — CID 43816420

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESClc1ccc(CSc2nnc3ncccn23)cc1
InChIInChI=1S/C12H9ClN4S/c13-10-4-2-9(3-5-10)8-18-12-16-15-11-14-6-1-7-17(11)12/h1-7H,8H2
InChIKeyCOFFZNFSRMMEKR-UHFFFAOYSA-N
MW276.75 g/mol
LogP3.07
Rot. Bonds3

About 3-[(4-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrimidine

3-[(4-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrimidine (PubChem CID 43816420) has the molecular formula C12H9ClN4S and a molecular weight of 276.75 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrimidine.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrimidine
PubChem CID43816420
Molecular FormulaC12H9ClN4S
Molecular Weight276.75 g/mol
Exact Mass276.02
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESClc1ccc(CSc2nnc3ncccn23)cc1
InChIInChI=1S/C12H9ClN4S/c13-10-4-2-9(3-5-10)8-18-12-16-15-11-14-6-1-7-17(11)12/h1-7H,8H2
InChIKeyCOFFZNFSRMMEKR-UHFFFAOYSA-N
XLogP3.07
TPSA43.08 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 ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)acetamide
CID 43816419
1-benzyl-2-[(4-chlorophenyl)methylsulfanyl]imidazole
CID 788065
3-[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine
CID 1156631
3-bromo-2-[(4-chlorophenyl)sulfanylmethyl]imidazo[1,2-a]pyrimidine
CID 1384710
3-(4-chlorophenyl)-4-methyl-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazole
CID 7210417
3-[5-[(4-chlorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pyridine
CID 3168621
[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)phenyl]methanamine
CID 62848938
3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole
CID 3962310
3-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazole
CID 17382752
3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-(4-ethylphenyl)-1,2,4-triazole
CID 126109136
3-[(4-chlorophenoxy)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2550386
3-tert-butyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 29178729

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrimidine?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrimidine (CID 43816420) is 3-[(4-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrimidine.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrimidine?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrimidine is Clc1ccc(CSc2nnc3ncccn23)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrimidine?
The InChIKey is COFFZNFSRMMEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4S/c13-10-4-2-9(3-5-10)8-18-12-16-15-11-14-6-1-7-17(11)12/h1-7H,8H2.
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrimidine?
3-[(4-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrimidine has a molecular weight of 276.75 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrimidine is sourced from PubChem (CID 43816420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).