N-phenyl-3-(quinolin-8-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine

C18H15N5S — CID 69436200

IUPACN-phenyl-3-(quinolin-8-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
SMILESc1ccc(Nc2nc(SCc3cccc4cccnc34)n[nH]2)cc1
InChIInChI=1S/C18H15N5S/c1-2-9-15(10-3-1)20-17-21-18(23-22-17)24-12-14-7-4-6-13-8-5-11-19-16(13)14/h1-11H,12H2,(H2,20,21,22,23)
InChIKeyIPLOAZLPBYLTDR-UHFFFAOYSA-N
MW333.42 g/mol
LogP4.39
Rot. Bonds5

About N-phenyl-3-(quinolin-8-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine

N-phenyl-3-(quinolin-8-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine (PubChem CID 69436200) has the molecular formula C18H15N5S and a molecular weight of 333.42 g/mol. Its IUPAC name is N-phenyl-3-(quinolin-8-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-phenyl-3-(quinolin-8-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
PubChem CID69436200
Molecular FormulaC18H15N5S
Molecular Weight333.42 g/mol
Exact Mass333.10
IUPAC NameN-phenyl-3-(quinolin-8-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
SMILESc1ccc(Nc2nc(SCc3cccc4cccnc34)n[nH]2)cc1
InChIInChI=1S/C18H15N5S/c1-2-9-15(10-3-1)20-17-21-18(23-22-17)24-12-14-7-4-6-13-8-5-11-19-16(13)14/h1-11H,12H2,(H2,20,21,22,23)
InChIKeyIPLOAZLPBYLTDR-UHFFFAOYSA-N
XLogP4.39
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(quinolin-8-ylmethyl)aniline
CID 28610045
N-(2-ethylphenyl)-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
CID 69423304
N-(2-ethylphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 69421474
3-[(E)-2-methylpent-2-enyl]sulfanyl-N-phenyl-1H-1,2,4-triazol-5-amine
CID 69420187
3-chloro-2-(quinolin-8-ylmethylsulfanyl)aniline
CID 43304886
aluminum quinolin-8-ylmethanol
CID 23124809
N-methyl-1-phenyl-3-quinolin-8-ylpropan-1-amine
CID 81230696
N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-1-cyclopropyl-1,2,4-triazol-3-amine
CID 11370415
N-phenyl-1,10-phenanthrolin-2-amine
CID 132850503
3-bromo-4-(quinolin-8-ylmethylsulfanyl)aniline
CID 82841915
N-(2-ethylphenyl)-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 69423312
N-methyl-2-phenyl-3-quinolin-8-ylpropan-1-amine
CID 81228441

Frequently Asked Questions

What is the IUPAC name of N-phenyl-3-(quinolin-8-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-phenyl-3-(quinolin-8-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine (CID 69436200) is N-phenyl-3-(quinolin-8-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-phenyl-3-(quinolin-8-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-phenyl-3-(quinolin-8-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine is c1ccc(Nc2nc(SCc3cccc4cccnc34)n[nH]2)cc1.
What is the InChIKey of N-phenyl-3-(quinolin-8-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine?
The InChIKey is IPLOAZLPBYLTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5S/c1-2-9-15(10-3-1)20-17-21-18(23-22-17)24-12-14-7-4-6-13-8-5-11-19-16(13)14/h1-11H,12H2,(H2,20,21,22,23).
What are the key properties of N-phenyl-3-(quinolin-8-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine?
N-phenyl-3-(quinolin-8-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine has a molecular weight of 333.42 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-3-(quinolin-8-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 69436200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).