2-chloro-3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dimethylquinoline

C17H17ClN4S — CID 16612332

IUPAC2-chloro-3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dimethylquinoline
SMILESCc1ccc2cc(CSc3n[nH]c(C4CC4)n3)c(Cl)nc2c1C
InChIInChI=1S/C17H17ClN4S/c1-9-3-4-12-7-13(15(18)19-14(12)10(9)2)8-23-17-20-16(21-22-17)11-5-6-11/h3-4,7,11H,5-6,8H2,1-2H3,(H,20,21,22)
InChIKeySKWUEUBOWXPGSI-UHFFFAOYSA-N
MW344.87 g/mol
LogP4.79
Rot. Bonds4

About 2-chloro-3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dimethylquinoline

2-chloro-3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dimethylquinoline (PubChem CID 16612332) has the molecular formula C17H17ClN4S and a molecular weight of 344.87 g/mol. Its IUPAC name is 2-chloro-3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dimethylquinoline.

Molecular Properties

Compound Name2-chloro-3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dimethylquinoline
PubChem CID16612332
Molecular FormulaC17H17ClN4S
Molecular Weight344.87 g/mol
Exact Mass344.09
IUPAC Name2-chloro-3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dimethylquinoline
SMILESCc1ccc2cc(CSc3n[nH]c(C4CC4)n3)c(Cl)nc2c1C
InChIInChI=1S/C17H17ClN4S/c1-9-3-4-12-7-13(15(18)19-14(12)10(9)2)8-23-17-20-16(21-22-17)11-5-6-11/h3-4,7,11H,5-6,8H2,1-2H3,(H,20,21,22)
InChIKeySKWUEUBOWXPGSI-UHFFFAOYSA-N
XLogP4.79
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.87
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dimethylquinoline?
The IUPAC name of 2-chloro-3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dimethylquinoline (CID 16612332) is 2-chloro-3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dimethylquinoline.
What is the SMILES notation for 2-chloro-3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dimethylquinoline?
The canonical SMILES for 2-chloro-3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dimethylquinoline is Cc1ccc2cc(CSc3n[nH]c(C4CC4)n3)c(Cl)nc2c1C.
What is the InChIKey of 2-chloro-3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dimethylquinoline?
The InChIKey is SKWUEUBOWXPGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4S/c1-9-3-4-12-7-13(15(18)19-14(12)10(9)2)8-23-17-20-16(21-22-17)11-5-6-11/h3-4,7,11H,5-6,8H2,1-2H3,(H,20,21,22).
What are the key properties of 2-chloro-3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dimethylquinoline?
2-chloro-3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dimethylquinoline has a molecular weight of 344.87 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dimethylquinoline is sourced from PubChem (CID 16612332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).