3-[(7-chloroquinolin-4-yl)sulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione

C13H11ClN4S2 — CID 2794822

IUPAC3-[(7-chloroquinolin-4-yl)sulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(CSc2ccnc3cc(Cl)ccc23)n[nH]c1=S
InChIInChI=1S/C13H11ClN4S2/c1-18-12(16-17-13(18)19)7-20-11-4-5-15-10-6-8(14)2-3-9(10)11/h2-6H,7H2,1H3,(H,17,19)
InChIKeyCMIUIVMFUDYLGS-UHFFFAOYSA-N
MW322.85 g/mol
LogP3.97
Rot. Bonds3

About 3-[(7-chloroquinolin-4-yl)sulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione

3-[(7-chloroquinolin-4-yl)sulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 2794822) has the molecular formula C13H11ClN4S2 and a molecular weight of 322.85 g/mol. Its IUPAC name is 3-[(7-chloroquinolin-4-yl)sulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(7-chloroquinolin-4-yl)sulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID2794822
Molecular FormulaC13H11ClN4S2
Molecular Weight322.85 g/mol
Exact Mass322.01
IUPAC Name3-[(7-chloroquinolin-4-yl)sulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(CSc2ccnc3cc(Cl)ccc23)n[nH]c1=S
InChIInChI=1S/C13H11ClN4S2/c1-18-12(16-17-13(18)19)7-20-11-4-5-15-10-6-8(14)2-3-9(10)11/h2-6H,7H2,1H3,(H,17,19)
InChIKeyCMIUIVMFUDYLGS-UHFFFAOYSA-N
XLogP3.97
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.85
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(7-chloroquinolin-4-yl)sulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione with MolForge

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Related Compounds

3-[(2,5-dichlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 4986676
3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 2148145
3-(7-chloroquinolin-4-yl)sulfanylpropanoic acid
CID 24705650
2-(7-chloroquinolin-4-yl)sulfanyl-N-(1-methylcyclobutyl)acetamide
CID 51063627
2-(7-chloroquinolin-4-yl)sulfanylphenol
CID 62026689
4-chloro-2-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]aniline
CID 79527791
7-chloro-4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]quinoline
CID 67842022
7-chloro-4-(2-methylpropyl)quinoline
CID 57147452
(2S)-2-(3,5-dichlorophenyl)-2-hydroxy-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide
CID 99716962
3-[(3,4-dichlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 19619420
4,7-dichloroquinoline
CID 6866
7-chloro-4-[2-(4-methylpiperazin-1-yl)ethyl]quinoline
CID 123684098

Frequently Asked Questions

What is the IUPAC name of 3-[(7-chloroquinolin-4-yl)sulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(7-chloroquinolin-4-yl)sulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione (CID 2794822) is 3-[(7-chloroquinolin-4-yl)sulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(7-chloroquinolin-4-yl)sulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(7-chloroquinolin-4-yl)sulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione is Cn1c(CSc2ccnc3cc(Cl)ccc23)n[nH]c1=S.
What is the InChIKey of 3-[(7-chloroquinolin-4-yl)sulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is CMIUIVMFUDYLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4S2/c1-18-12(16-17-13(18)19)7-20-11-4-5-15-10-6-8(14)2-3-9(10)11/h2-6H,7H2,1H3,(H,17,19).
What are the key properties of 3-[(7-chloroquinolin-4-yl)sulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione?
3-[(7-chloroquinolin-4-yl)sulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 322.85 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-chloroquinolin-4-yl)sulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2794822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).