N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]quinoline-8-carboxamide

C19H14ClN5OS — CID 75369007

IUPACN-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]quinoline-8-carboxamide
SMILESCn1cnnc1Sc1ccc(NC(=O)c2cccc3cccnc23)cc1Cl
InChIInChI=1S/C19H14ClN5OS/c1-25-11-22-24-19(25)27-16-8-7-13(10-15(16)20)23-18(26)14-6-2-4-12-5-3-9-21-17(12)14/h2-11H,1H3,(H,23,26)
InChIKeyOKKGTWMYDWDLMD-UHFFFAOYSA-N
MW395.88 g/mol
LogP4.42
Rot. Bonds4

About N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]quinoline-8-carboxamide

N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]quinoline-8-carboxamide (PubChem CID 75369007) has the molecular formula C19H14ClN5OS and a molecular weight of 395.88 g/mol. Its IUPAC name is N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]quinoline-8-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]quinoline-8-carboxamide
PubChem CID75369007
Molecular FormulaC19H14ClN5OS
Molecular Weight395.88 g/mol
Exact Mass395.06
IUPAC NameN-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]quinoline-8-carboxamide
SMILESCn1cnnc1Sc1ccc(NC(=O)c2cccc3cccnc23)cc1Cl
InChIInChI=1S/C19H14ClN5OS/c1-25-11-22-24-19(25)27-16-8-7-13(10-15(16)20)23-18(26)14-6-2-4-12-5-3-9-21-17(12)14/h2-11H,1H3,(H,23,26)
InChIKeyOKKGTWMYDWDLMD-UHFFFAOYSA-N
XLogP4.42
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.88
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-amino-3-chlorophenyl)quinoline-8-carboxamide
CID 82863638
N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-(methylamino)butanamide
CID 119760632
N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]piperidine-4-carboxamide;hydrochloride
CID 119310188
N-(3-acetamidophenyl)quinoline-8-carboxamide
CID 9206616
N-(3-methylphenyl)quinoline-8-carboxamide
CID 30267656
N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]pyrrolidine-2-carboxamide
CID 119310193
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]acetamide
CID 119760650
(2S,5R)-5-(aminomethyl)-N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]oxolane-2-carboxamide
CID 120790828
N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]morpholine-2-carboxamide;hydrochloride
CID 119760659
3-methyl-N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide
CID 167936827
4-(methylamino)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide
CID 139350109
N-pyrimidin-2-ylquinoline-8-carboxamide
CID 175780986

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]quinoline-8-carboxamide?
The IUPAC name of N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]quinoline-8-carboxamide (CID 75369007) is N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]quinoline-8-carboxamide.
What is the SMILES notation for N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]quinoline-8-carboxamide?
The canonical SMILES for N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]quinoline-8-carboxamide is Cn1cnnc1Sc1ccc(NC(=O)c2cccc3cccnc23)cc1Cl.
What is the InChIKey of N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]quinoline-8-carboxamide?
The InChIKey is OKKGTWMYDWDLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5OS/c1-25-11-22-24-19(25)27-16-8-7-13(10-15(16)20)23-18(26)14-6-2-4-12-5-3-9-21-17(12)14/h2-11H,1H3,(H,23,26).
What are the key properties of N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]quinoline-8-carboxamide?
N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]quinoline-8-carboxamide has a molecular weight of 395.88 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]quinoline-8-carboxamide is sourced from PubChem (CID 75369007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).