2-chloro-7-methoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline

C14H13ClN4OS — CID 60626041

IUPAC2-chloro-7-methoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline
SMILESCOc1ccc2cc(CSc3nncn3C)c(Cl)nc2c1
InChIInChI=1S/C14H13ClN4OS/c1-19-8-16-18-14(19)21-7-10-5-9-3-4-11(20-2)6-12(9)17-13(10)15/h3-6,8H,7H2,1-2H3
InChIKeyJPOUOMBTXOONKJ-UHFFFAOYSA-N
MW320.81 g/mol
LogP3.32
Rot. Bonds4

About 2-chloro-7-methoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline

2-chloro-7-methoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline (PubChem CID 60626041) has the molecular formula C14H13ClN4OS and a molecular weight of 320.81 g/mol. Its IUPAC name is 2-chloro-7-methoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline.

Molecular Properties

Compound Name2-chloro-7-methoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline
PubChem CID60626041
Molecular FormulaC14H13ClN4OS
Molecular Weight320.81 g/mol
Exact Mass320.05
IUPAC Name2-chloro-7-methoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline
SMILESCOc1ccc2cc(CSc3nncn3C)c(Cl)nc2c1
InChIInChI=1S/C14H13ClN4OS/c1-19-8-16-18-14(19)21-7-10-5-9-3-4-11(20-2)6-12(9)17-13(10)15/h3-6,8H,7H2,1-2H3
InChIKeyJPOUOMBTXOONKJ-UHFFFAOYSA-N
XLogP3.32
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.81
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-chloro-7-methoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline with MolForge

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Related Compounds

3-[(2-chloro-7-methoxyquinolin-3-yl)methylsulfanyl]butan-2-ol
CID 103706012
3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-methyl-1,2,4-triazole
CID 78763771
N-[(2-chloro-7-methoxyquinolin-3-yl)methyl]-N-ethylpropan-1-amine
CID 60921581
[4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanamine
CID 81304317
3-[(2-chloro-7-methoxyquinolin-3-yl)methylsulfanyl]butan-1-ol
CID 66105033
2-chloro-7-methoxy-3-(prop-2-enoxymethyl)quinoline
CID 54939655
2-chloro-7-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]quinoline
CID 8005328
2-chloro-3-fluoro-7-methoxyquinoline
CID 22030591
3-[(2-chloro-7-methoxyquinolin-3-yl)methyl]imidazolidine-2,4-dione
CID 60624289
2-chloro-7-methoxy-3-(3-methylbutoxymethyl)quinoline
CID 60922871
2-chloro-3-(3,3-dimethylbutoxymethyl)-7-methoxyquinoline
CID 66234728
2-(2-chloro-7-methoxyquinolin-3-yl)ethyl carbamimidothioate
CID 4736776

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-methoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline?
The IUPAC name of 2-chloro-7-methoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline (CID 60626041) is 2-chloro-7-methoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline.
What is the SMILES notation for 2-chloro-7-methoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline?
The canonical SMILES for 2-chloro-7-methoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline is COc1ccc2cc(CSc3nncn3C)c(Cl)nc2c1.
What is the InChIKey of 2-chloro-7-methoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline?
The InChIKey is JPOUOMBTXOONKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4OS/c1-19-8-16-18-14(19)21-7-10-5-9-3-4-11(20-2)6-12(9)17-13(10)15/h3-6,8H,7H2,1-2H3.
What are the key properties of 2-chloro-7-methoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline?
2-chloro-7-methoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline has a molecular weight of 320.81 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-methoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline is sourced from PubChem (CID 60626041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).