2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline;hydrochloride

C12H11ClN4S — CID 3071023

IUPAC2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline;hydrochloride
SMILESCc1nc(Sc2ccc3ccccc3n2)n[nH]1.Cl
InChIInChI=1S/C12H10N4S.ClH/c1-8-13-12(16-15-8)17-11-7-6-9-4-2-3-5-10(9)14-11;/h2-7H,1H3,(H,13,15,16);1H
InChIKeyHUJDPRQNQXQQOJ-UHFFFAOYSA-N
MW278.77 g/mol
LogP3.23
Rot. Bonds2

About 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline;hydrochloride

2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline;hydrochloride (PubChem CID 3071023) has the molecular formula C12H11ClN4S and a molecular weight of 278.77 g/mol. Its IUPAC name is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline;hydrochloride.

Molecular Properties

Compound Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline;hydrochloride
PubChem CID3071023
Molecular FormulaC12H11ClN4S
Molecular Weight278.77 g/mol
Exact Mass278.04
IUPAC Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline;hydrochloride
SMILESCc1nc(Sc2ccc3ccccc3n2)n[nH]1.Cl
InChIInChI=1S/C12H10N4S.ClH/c1-8-13-12(16-15-8)17-11-7-6-9-4-2-3-5-10(9)14-11;/h2-7H,1H3,(H,13,15,16);1H
InChIKeyHUJDPRQNQXQQOJ-UHFFFAOYSA-N
XLogP3.23
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.77
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-methyl-1H-pyrazol-3-yl)-2-(naphthalen-2-ylthio)quinazolin-4-amine
CID 10134576
2-(3-chlorophenylthio)-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
CID 9947412
2-(4-chlorophenylthio)-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
CID 10133600
N-(5-methyl-1H-pyrazol-3-yl)-2-(phenylthio)quinazolin-4-amine
CID 10268530
2-(2-chlorophenylthio)-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
CID 10270356
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-methyl-1H-1,2,4-triazol-3-yl)quinoline
CID 50973595
3-Benzylsulfanyl-5-(1h-indol-2-yl)-2h-1,2,4-triazole
CID 137222942
4-(5-methylsulfonyl-1H-1,2,4-triazol-3-yl)-2-thiophen-2-ylquinoline
CID 145960735
4-(1H-1,2,4-triazol-5-ylsulfanyl)quinazoline
CID 164611705
3-(quinolin-2-yl)-1H-1,2,4-triazol-5-amine
CID 20118665

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline;hydrochloride?
The IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline;hydrochloride (CID 3071023) is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline;hydrochloride.
What is the SMILES notation for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline;hydrochloride?
The canonical SMILES for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline;hydrochloride is Cc1nc(Sc2ccc3ccccc3n2)n[nH]1.Cl.
What is the InChIKey of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline;hydrochloride?
The InChIKey is HUJDPRQNQXQQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4S.ClH/c1-8-13-12(16-15-8)17-11-7-6-9-4-2-3-5-10(9)14-11;/h2-7H,1H3,(H,13,15,16);1H.
What are the key properties of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline;hydrochloride?
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline;hydrochloride has a molecular weight of 278.77 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline;hydrochloride is sourced from PubChem (CID 3071023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).