3-(chloromethyl)-2-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline

C14H13ClN4S — CID 10542587

IUPAC3-(chloromethyl)-2-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline
SMILESCc1nc(Sc2c(CCl)c(C)nc3ccccc23)n[nH]1
InChIInChI=1S/C14H13ClN4S/c1-8-11(7-15)13(20-14-17-9(2)18-19-14)10-5-3-4-6-12(10)16-8/h3-6H,7H2,1-2H3,(H,17,18,19)
InChIKeyFBOGLEYIOYLWHJ-UHFFFAOYSA-N
MW304.81 g/mol
LogP3.86
Rot. Bonds3

About 3-(chloromethyl)-2-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline

3-(chloromethyl)-2-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline (PubChem CID 10542587) has the molecular formula C14H13ClN4S and a molecular weight of 304.81 g/mol. Its IUPAC name is 3-(chloromethyl)-2-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline.

Molecular Properties

Compound Name3-(chloromethyl)-2-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline
PubChem CID10542587
Molecular FormulaC14H13ClN4S
Molecular Weight304.81 g/mol
Exact Mass304.05
IUPAC Name3-(chloromethyl)-2-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline
SMILESCc1nc(Sc2c(CCl)c(C)nc3ccccc23)n[nH]1
InChIInChI=1S/C14H13ClN4S/c1-8-11(7-15)13(20-14-17-9(2)18-19-14)10-5-3-4-6-12(10)16-8/h3-6H,7H2,1-2H3,(H,17,18,19)
InChIKeyFBOGLEYIOYLWHJ-UHFFFAOYSA-N
XLogP3.86
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.81
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(chloromethyl)-2-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline with MolForge

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Related Compounds

[2-chloro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanamine
CID 62497328
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-phenyl-1,3-thiazole
CID 18708868
(1S)-1-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-1-amine
CID 113358898
6,7-dichloro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-[(E)-2-phenylethenyl]quinoxaline
CID 20821213
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-1-ylethanone
CID 735666
4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine
CID 80891874
3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline
CID 56828521
(2,3-dimethylquinolin-4-yl)methanamine
CID 63346552
2-methyl-3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]quinoxaline
CID 1276773
3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile
CID 64536573
3-(chloromethyl)-2,5,6-trimethyl-4-phenylmethoxypyridine
CID 163701296
3,4-dichloro-2-methylquinoline;platinum
CID 159361617

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-2-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline?
The IUPAC name of 3-(chloromethyl)-2-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline (CID 10542587) is 3-(chloromethyl)-2-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline.
What is the SMILES notation for 3-(chloromethyl)-2-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline?
The canonical SMILES for 3-(chloromethyl)-2-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline is Cc1nc(Sc2c(CCl)c(C)nc3ccccc23)n[nH]1.
What is the InChIKey of 3-(chloromethyl)-2-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline?
The InChIKey is FBOGLEYIOYLWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4S/c1-8-11(7-15)13(20-14-17-9(2)18-19-14)10-5-3-4-6-12(10)16-8/h3-6H,7H2,1-2H3,(H,17,18,19).
What are the key properties of 3-(chloromethyl)-2-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline?
3-(chloromethyl)-2-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline has a molecular weight of 304.81 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-2-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline is sourced from PubChem (CID 10542587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).