3-[(2-chloro-7,8-dimethylquinolin-3-yl)methylsulfanyl]-5-cyclohexyl-1,2,4-triazol-4-amine

C20H24ClN5S — CID 16556286

IUPAC3-[(2-chloro-7,8-dimethylquinolin-3-yl)methylsulfanyl]-5-cyclohexyl-1,2,4-triazol-4-amine
SMILESCc1ccc2cc(CSc3nnc(C4CCCCC4)n3N)c(Cl)nc2c1C
InChIInChI=1S/C20H24ClN5S/c1-12-8-9-15-10-16(18(21)23-17(15)13(12)2)11-27-20-25-24-19(26(20)22)14-6-4-3-5-7-14/h8-10,14H,3-7,11,22H2,1-2H3
InChIKeyLISYTTWOVHSHNZ-UHFFFAOYSA-N
MW401.97 g/mol
LogP5.15
Rot. Bonds4

About 3-[(2-chloro-7,8-dimethylquinolin-3-yl)methylsulfanyl]-5-cyclohexyl-1,2,4-triazol-4-amine

3-[(2-chloro-7,8-dimethylquinolin-3-yl)methylsulfanyl]-5-cyclohexyl-1,2,4-triazol-4-amine (PubChem CID 16556286) has the molecular formula C20H24ClN5S and a molecular weight of 401.97 g/mol. Its IUPAC name is 3-[(2-chloro-7,8-dimethylquinolin-3-yl)methylsulfanyl]-5-cyclohexyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(2-chloro-7,8-dimethylquinolin-3-yl)methylsulfanyl]-5-cyclohexyl-1,2,4-triazol-4-amine
PubChem CID16556286
Molecular FormulaC20H24ClN5S
Molecular Weight401.97 g/mol
Exact Mass401.14
IUPAC Name3-[(2-chloro-7,8-dimethylquinolin-3-yl)methylsulfanyl]-5-cyclohexyl-1,2,4-triazol-4-amine
SMILESCc1ccc2cc(CSc3nnc(C4CCCCC4)n3N)c(Cl)nc2c1C
InChIInChI=1S/C20H24ClN5S/c1-12-8-9-15-10-16(18(21)23-17(15)13(12)2)11-27-20-25-24-19(26(20)22)14-6-4-3-5-7-14/h8-10,14H,3-7,11,22H2,1-2H3
InChIKeyLISYTTWOVHSHNZ-UHFFFAOYSA-N
XLogP5.15
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.97
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(2-chloro-7,8-dimethylquinolin-3-yl)methylsulfanyl]-5-cyclohexyl-1,2,4-triazol-4-amine with MolForge

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Launch Full Analysis

Related Compounds

4-amino-3-[(2-chloro-7,8-dimethylquinolin-3-yl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one
CID 16556502
2-chloro-3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dimethylquinoline
CID 16612332
3-[(3-chlorophenyl)methylsulfanyl]-5-cyclohexyl-1,2,4-triazol-4-amine
CID 7710477
3-cyclohexyl-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 4842107
3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-cyclohexyl-1,2,4-triazol-4-amine
CID 35355746
3-cyclopropyl-5-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 22110828
2-[(2-chloro-7,8-dimethylquinolin-3-yl)methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 24626682
3-cyclohexyl-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 30764036
4-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 18231126
3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-amine
CID 18285140
3-cyclohexyl-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazole
CID 24718780
3-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-amine
CID 9269320

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-7,8-dimethylquinolin-3-yl)methylsulfanyl]-5-cyclohexyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(2-chloro-7,8-dimethylquinolin-3-yl)methylsulfanyl]-5-cyclohexyl-1,2,4-triazol-4-amine (CID 16556286) is 3-[(2-chloro-7,8-dimethylquinolin-3-yl)methylsulfanyl]-5-cyclohexyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(2-chloro-7,8-dimethylquinolin-3-yl)methylsulfanyl]-5-cyclohexyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(2-chloro-7,8-dimethylquinolin-3-yl)methylsulfanyl]-5-cyclohexyl-1,2,4-triazol-4-amine is Cc1ccc2cc(CSc3nnc(C4CCCCC4)n3N)c(Cl)nc2c1C.
What is the InChIKey of 3-[(2-chloro-7,8-dimethylquinolin-3-yl)methylsulfanyl]-5-cyclohexyl-1,2,4-triazol-4-amine?
The InChIKey is LISYTTWOVHSHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5S/c1-12-8-9-15-10-16(18(21)23-17(15)13(12)2)11-27-20-25-24-19(26(20)22)14-6-4-3-5-7-14/h8-10,14H,3-7,11,22H2,1-2H3.
What are the key properties of 3-[(2-chloro-7,8-dimethylquinolin-3-yl)methylsulfanyl]-5-cyclohexyl-1,2,4-triazol-4-amine?
3-[(2-chloro-7,8-dimethylquinolin-3-yl)methylsulfanyl]-5-cyclohexyl-1,2,4-triazol-4-amine has a molecular weight of 401.97 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-7,8-dimethylquinolin-3-yl)methylsulfanyl]-5-cyclohexyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 16556286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).