3-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one

C17H12ClN7OS — CID 135633959

IUPAC3-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(SCc2nnnn2-c2ccc(Cl)cc2)nnc1-c1ccccc1
InChIInChI=1S/C17H12ClN7OS/c18-12-6-8-13(9-7-12)25-14(20-23-24-25)10-27-17-19-16(26)15(21-22-17)11-4-2-1-3-5-11/h1-9H,10H2,(H,19,22,26)
InChIKeyLKWHVQPANLPXRP-UHFFFAOYSA-N
MW397.85 g/mol
LogP2.75
Rot. Bonds5

About 3-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one

3-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one (PubChem CID 135633959) has the molecular formula C17H12ClN7OS and a molecular weight of 397.85 g/mol. Its IUPAC name is 3-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one
PubChem CID135633959
Molecular FormulaC17H12ClN7OS
Molecular Weight397.85 g/mol
Exact Mass397.05
IUPAC Name3-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(SCc2nnnn2-c2ccc(Cl)cc2)nnc1-c1ccccc1
InChIInChI=1S/C17H12ClN7OS/c18-12-6-8-13(9-7-12)25-14(20-23-24-25)10-27-17-19-16(26)15(21-22-17)11-4-2-1-3-5-11/h1-9H,10H2,(H,19,22,26)
InChIKeyLKWHVQPANLPXRP-UHFFFAOYSA-N
XLogP2.75
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.85
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one with MolForge

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Related Compounds

1-phenyl-5-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]tetrazole
CID 35040145
N-(3,5-dichlorophenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135996925
3-[(4-benzoylphenyl)methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 135629949
3-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-6-methylidene-1,2,4-triazin-5-one
CID 73258630
5-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-1-phenyltetrazole
CID 25330187
6-methyl-5-[(2R)-2-methylbutyl]-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 40794910
N,N-diethyl-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135996837
N-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]-4-phenylbenzamide
CID 16799246
3-[(3-methoxyphenyl)methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 136687810
6-benzylsulfanyl-1-(4-chlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135526681
5-[[1-(3-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-1-phenyltetrazole
CID 18131089
2-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methylsulfanyl]-4,5-diphenyl-1,3-oxazole
CID 60558247

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one (CID 135633959) is 3-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one is O=c1[nH]c(SCc2nnnn2-c2ccc(Cl)cc2)nnc1-c1ccccc1.
What is the InChIKey of 3-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one?
The InChIKey is LKWHVQPANLPXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN7OS/c18-12-6-8-13(9-7-12)25-14(20-23-24-25)10-27-17-19-16(26)15(21-22-17)11-4-2-1-3-5-11/h1-9H,10H2,(H,19,22,26).
What are the key properties of 3-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one?
3-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one has a molecular weight of 397.85 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135633959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).