2-chloro-3-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline

C20H17ClN4S — CID 9458418

IUPAC2-chloro-3-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
SMILESCc1cccc(-n2c(C)nnc2SCc2cc3ccccc3nc2Cl)c1
InChIInChI=1S/C20H17ClN4S/c1-13-6-5-8-17(10-13)25-14(2)23-24-20(25)26-12-16-11-15-7-3-4-9-18(15)22-19(16)21/h3-11H,12H2,1-2H3
InChIKeyJILCRPDBILPXJS-UHFFFAOYSA-N
MW380.90 g/mol
LogP5.38
Rot. Bonds4

About 2-chloro-3-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline

2-chloro-3-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline (PubChem CID 9458418) has the molecular formula C20H17ClN4S and a molecular weight of 380.90 g/mol. Its IUPAC name is 2-chloro-3-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline.

Molecular Properties

Compound Name2-chloro-3-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
PubChem CID9458418
Molecular FormulaC20H17ClN4S
Molecular Weight380.90 g/mol
Exact Mass380.09
IUPAC Name2-chloro-3-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
SMILESCc1cccc(-n2c(C)nnc2SCc2cc3ccccc3nc2Cl)c1
InChIInChI=1S/C20H17ClN4S/c1-13-6-5-8-17(10-13)25-14(2)23-24-20(25)26-12-16-11-15-7-3-4-9-18(15)22-19(16)21/h3-11H,12H2,1-2H3
InChIKeyJILCRPDBILPXJS-UHFFFAOYSA-N
XLogP5.38
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.90
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[5-[(2-chloroquinolin-3-yl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]morpholine
CID 27762605
3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole
CID 4823521
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole
CID 16514184
3-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole
CID 16577944
3-[(2-chlorophenyl)methylsulfanyl]-4,5-bis(3-methylphenyl)-1,2,4-triazole
CID 42799338
2-chloro-3-[(2,5-dimethylphenyl)sulfanylmethyl]quinoline
CID 60652277
3-[(2-chloroquinolin-3-yl)methylsulfanyl]-5-(3-fluorophenyl)-1,2,4-triazol-4-amine
CID 7594891
3-(4-chlorophenyl)-4-(3-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 7175397
3-[(2-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-(3-methylphenyl)-1,2,4-triazole
CID 42799424
2-chloro-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
CID 29383204
ethyl N-[2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 7257180
3-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-5-phenyl-1,2,4-triazole
CID 126100704

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline?
The IUPAC name of 2-chloro-3-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline (CID 9458418) is 2-chloro-3-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline.
What is the SMILES notation for 2-chloro-3-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline?
The canonical SMILES for 2-chloro-3-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline is Cc1cccc(-n2c(C)nnc2SCc2cc3ccccc3nc2Cl)c1.
What is the InChIKey of 2-chloro-3-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline?
The InChIKey is JILCRPDBILPXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4S/c1-13-6-5-8-17(10-13)25-14(2)23-24-20(25)26-12-16-11-15-7-3-4-9-18(15)22-19(16)21/h3-11H,12H2,1-2H3.
What are the key properties of 2-chloro-3-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline?
2-chloro-3-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline has a molecular weight of 380.90 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline is sourced from PubChem (CID 9458418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).