3-[(2-chloroquinolin-3-yl)methylsulfanyl]-5-(3-fluorophenyl)-1,2,4-triazol-4-amine

C18H13ClFN5S — CID 7594891

IUPAC3-[(2-chloroquinolin-3-yl)methylsulfanyl]-5-(3-fluorophenyl)-1,2,4-triazol-4-amine
SMILESNn1c(SCc2cc3ccccc3nc2Cl)nnc1-c1cccc(F)c1
InChIInChI=1S/C18H13ClFN5S/c19-16-13(8-11-4-1-2-7-15(11)22-16)10-26-18-24-23-17(25(18)21)12-5-3-6-14(20)9-12/h1-9H,10,21H2
InChIKeyPIJOMFYSUZTIAT-UHFFFAOYSA-N
MW385.86 g/mol
LogP4.29
Rot. Bonds4

About 3-[(2-chloroquinolin-3-yl)methylsulfanyl]-5-(3-fluorophenyl)-1,2,4-triazol-4-amine

3-[(2-chloroquinolin-3-yl)methylsulfanyl]-5-(3-fluorophenyl)-1,2,4-triazol-4-amine (PubChem CID 7594891) has the molecular formula C18H13ClFN5S and a molecular weight of 385.86 g/mol. Its IUPAC name is 3-[(2-chloroquinolin-3-yl)methylsulfanyl]-5-(3-fluorophenyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(2-chloroquinolin-3-yl)methylsulfanyl]-5-(3-fluorophenyl)-1,2,4-triazol-4-amine
PubChem CID7594891
Molecular FormulaC18H13ClFN5S
Molecular Weight385.86 g/mol
Exact Mass385.06
IUPAC Name3-[(2-chloroquinolin-3-yl)methylsulfanyl]-5-(3-fluorophenyl)-1,2,4-triazol-4-amine
SMILESNn1c(SCc2cc3ccccc3nc2Cl)nnc1-c1cccc(F)c1
InChIInChI=1S/C18H13ClFN5S/c19-16-13(8-11-4-1-2-7-15(11)22-16)10-26-18-24-23-17(25(18)21)12-5-3-6-14(20)9-12/h1-9H,10,21H2
InChIKeyPIJOMFYSUZTIAT-UHFFFAOYSA-N
XLogP4.29
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.86
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 938114
3-[(2-chlorophenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazol-4-amine
CID 2473006
2-chloro-3-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
CID 9458418
3-(3-ethoxyphenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 933921
3-(3-chlorophenyl)-5-[(5-fluoroquinolin-8-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 78865754
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 7398151
2-chloro-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
CID 29383204
3-[(2,5-difluorophenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine
CID 95922171
3-[(3-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 931784
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazol-4-amine
CID 937547
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 7398160
3-(3-fluorophenyl)-5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 7770120

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloroquinolin-3-yl)methylsulfanyl]-5-(3-fluorophenyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(2-chloroquinolin-3-yl)methylsulfanyl]-5-(3-fluorophenyl)-1,2,4-triazol-4-amine (CID 7594891) is 3-[(2-chloroquinolin-3-yl)methylsulfanyl]-5-(3-fluorophenyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(2-chloroquinolin-3-yl)methylsulfanyl]-5-(3-fluorophenyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(2-chloroquinolin-3-yl)methylsulfanyl]-5-(3-fluorophenyl)-1,2,4-triazol-4-amine is Nn1c(SCc2cc3ccccc3nc2Cl)nnc1-c1cccc(F)c1.
What is the InChIKey of 3-[(2-chloroquinolin-3-yl)methylsulfanyl]-5-(3-fluorophenyl)-1,2,4-triazol-4-amine?
The InChIKey is PIJOMFYSUZTIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN5S/c19-16-13(8-11-4-1-2-7-15(11)22-16)10-26-18-24-23-17(25(18)21)12-5-3-6-14(20)9-12/h1-9H,10,21H2.
What are the key properties of 3-[(2-chloroquinolin-3-yl)methylsulfanyl]-5-(3-fluorophenyl)-1,2,4-triazol-4-amine?
3-[(2-chloroquinolin-3-yl)methylsulfanyl]-5-(3-fluorophenyl)-1,2,4-triazol-4-amine has a molecular weight of 385.86 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloroquinolin-3-yl)methylsulfanyl]-5-(3-fluorophenyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 7594891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).