2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinolin-6-amine

C12H11N5S — CID 61347441

IUPAC2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinolin-6-amine
SMILESCc1nc(Sc2ccc3cc(N)ccc3n2)n[nH]1
InChIInChI=1S/C12H11N5S/c1-7-14-12(17-16-7)18-11-5-2-8-6-9(13)3-4-10(8)15-11/h2-6H,13H2,1H3,(H,14,16,17)
InChIKeyASXJNKZWEIBARD-UHFFFAOYSA-N
MW257.32 g/mol
LogP2.39
Rot. Bonds2

About 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinolin-6-amine

2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinolin-6-amine (PubChem CID 61347441) has the molecular formula C12H11N5S and a molecular weight of 257.32 g/mol. Its IUPAC name is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinolin-6-amine.

Molecular Properties

Compound Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinolin-6-amine
PubChem CID61347441
Molecular FormulaC12H11N5S
Molecular Weight257.32 g/mol
Exact Mass257.07
IUPAC Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinolin-6-amine
SMILESCc1nc(Sc2ccc3cc(N)ccc3n2)n[nH]1
InChIInChI=1S/C12H11N5S/c1-7-14-12(17-16-7)18-11-5-2-8-6-9(13)3-4-10(8)15-11/h2-6H,13H2,1H3,(H,14,16,17)
InChIKeyASXJNKZWEIBARD-UHFFFAOYSA-N
XLogP2.39
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5-methyl-1H-pyrazol-3-yl)-2-(phenylthio)quinazolin-4-amine
CID 10268530
3,7-Dimethyl-2-(1-phenyltetrazol-5-yl)sulfanylquinoline
CID 4176954
Quinoline, 2-((5-methyl-4H-1,2,4-triazol-3-yl)thio)-, hydrochloride
CID 3071023
1,2,4-Triazolo(3',4':2,3)(1,3,4)thiadiazepino(7,6-b)quinoline, 3-phenyl-
CID 3078010
1,2,4-Triazolo(3',4':2,3)(1,3,4)thiadiazepino(7,6-b)quinoline, 9-methyl-3-phenyl-
CID 3078014
4-(5-methylsulfonyl-1H-1,2,4-triazol-3-yl)-2-thiophen-2-ylquinoline
CID 145960735
3-(quinolin-2-yl)-1H-1,2,4-triazol-5-amine
CID 20118665
4-methyl-2-((1-phenyl-1H-tetrazol-5-yl)thio)quinoline
CID 721636
Cambridge id 6959890
CID 801633
3-Methyl-4-(methylsulfanyl)-1h-pyrazolo[3,4-b]quinoline
CID 171365739
4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-7-(trifluoromethyl)quinoline
CID 45034452
2-(2,4-difluorophenyl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
CID 10292517

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinolin-6-amine?
The IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinolin-6-amine (CID 61347441) is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinolin-6-amine.
What is the SMILES notation for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinolin-6-amine?
The canonical SMILES for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinolin-6-amine is Cc1nc(Sc2ccc3cc(N)ccc3n2)n[nH]1.
What is the InChIKey of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinolin-6-amine?
The InChIKey is ASXJNKZWEIBARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5S/c1-7-14-12(17-16-7)18-11-5-2-8-6-9(13)3-4-10(8)15-11/h2-6H,13H2,1H3,(H,14,16,17).
What are the key properties of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinolin-6-amine?
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinolin-6-amine has a molecular weight of 257.32 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinolin-6-amine is sourced from PubChem (CID 61347441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).