4-benzyl-3-[(5-chloroquinolin-8-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one

C19H15ClN4OS — CID 38871270

IUPAC4-benzyl-3-[(5-chloroquinolin-8-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SCc2ccc(Cl)c3cccnc23)n1Cc1ccccc1
InChIInChI=1S/C19H15ClN4OS/c20-16-9-8-14(17-15(16)7-4-10-21-17)12-26-19-23-22-18(25)24(19)11-13-5-2-1-3-6-13/h1-10H,11-12H2,(H,22,25)
InChIKeyOGJXNRNUHAJZIT-UHFFFAOYSA-N
MW382.88 g/mol
LogP4.11
Rot. Bonds5

About 4-benzyl-3-[(5-chloroquinolin-8-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one

4-benzyl-3-[(5-chloroquinolin-8-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one (PubChem CID 38871270) has the molecular formula C19H15ClN4OS and a molecular weight of 382.88 g/mol. Its IUPAC name is 4-benzyl-3-[(5-chloroquinolin-8-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-benzyl-3-[(5-chloroquinolin-8-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
PubChem CID38871270
Molecular FormulaC19H15ClN4OS
Molecular Weight382.88 g/mol
Exact Mass382.07
IUPAC Name4-benzyl-3-[(5-chloroquinolin-8-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SCc2ccc(Cl)c3cccnc23)n1Cc1ccccc1
InChIInChI=1S/C19H15ClN4OS/c20-16-9-8-14(17-15(16)7-4-10-21-17)12-26-19-23-22-18(25)24(19)11-13-5-2-1-3-6-13/h1-10H,11-12H2,(H,22,25)
InChIKeyOGJXNRNUHAJZIT-UHFFFAOYSA-N
XLogP4.11
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.88
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-chloroquinolin-8-yl)methylsulfanyl]-3-(furan-2-ylmethyl)quinazolin-4-one
CID 38867233
4-benzyl-3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-one
CID 17434331
5-chloro-8-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline
CID 38866549
4-benzyl-3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 18130630
4-benzyl-3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 4857022
5-chloro-8-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]quinoline
CID 38875747
5-benzyl-4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 50769885
5-chloro-8-[[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]quinoline
CID 38873350
1-[(5-chloroquinolin-8-yl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinoline
CID 38869896
5-[(5-chloroquinolin-8-yl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
CID 38870322
4-benzyl-3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 16625188
2-[[5-oxo-4-(pyridin-4-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62896008

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[(5-chloroquinolin-8-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-benzyl-3-[(5-chloroquinolin-8-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one (CID 38871270) is 4-benzyl-3-[(5-chloroquinolin-8-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-benzyl-3-[(5-chloroquinolin-8-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-benzyl-3-[(5-chloroquinolin-8-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one is O=c1[nH]nc(SCc2ccc(Cl)c3cccnc23)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-[(5-chloroquinolin-8-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
The InChIKey is OGJXNRNUHAJZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4OS/c20-16-9-8-14(17-15(16)7-4-10-21-17)12-26-19-23-22-18(25)24(19)11-13-5-2-1-3-6-13/h1-10H,11-12H2,(H,22,25).
What are the key properties of 4-benzyl-3-[(5-chloroquinolin-8-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
4-benzyl-3-[(5-chloroquinolin-8-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one has a molecular weight of 382.88 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[(5-chloroquinolin-8-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 38871270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).