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

C12H8ClN7OS — CID 73258630

IUPAC3-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-6-methylidene-1,2,4-triazin-5-one
SMILESC=C1N=NC(SCc2nnnn2-c2ccc(Cl)cc2)=NC1=O
InChIInChI=1S/C12H8ClN7OS/c1-7-11(21)14-12(17-15-7)22-6-10-16-18-19-20(10)9-4-2-8(13)3-5-9/h2-5H,1,6H2
InChIKeyDOIKMHCBVNLZLL-UHFFFAOYSA-N
MW333.76 g/mol
LogP2.41
Rot. Bonds3

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

3-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-6-methylidene-1,2,4-triazin-5-one (PubChem CID 73258630) has the molecular formula C12H8ClN7OS and a molecular weight of 333.76 g/mol. Its IUPAC name is 3-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-6-methylidene-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-6-methylidene-1,2,4-triazin-5-one
PubChem CID73258630
Molecular FormulaC12H8ClN7OS
Molecular Weight333.76 g/mol
Exact Mass333.02
IUPAC Name3-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-6-methylidene-1,2,4-triazin-5-one
SMILESC=C1N=NC(SCc2nnnn2-c2ccc(Cl)cc2)=NC1=O
InChIInChI=1S/C12H8ClN7OS/c1-7-11(21)14-12(17-15-7)22-6-10-16-18-19-20(10)9-4-2-8(13)3-5-9/h2-5H,1,6H2
InChIKeyDOIKMHCBVNLZLL-UHFFFAOYSA-N
XLogP2.41
TPSA97.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.76
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one
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1-[1-(4-chlorophenyl)tetrazol-5-yl]-N-methylmethanamine
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5-[[1-(3-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-1-phenyltetrazole
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1-(4-chlorophenyl)-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]tetrazole
CID 75369080
1-(4-chlorophenyl)-5-(2-methylprop-2-enylsulfanyl)tetrazole
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5-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-[4-(trifluoromethyl)phenyl]tetrazole
CID 55861305
5-chloro-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,3-benzoxazole
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3-chloro-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline
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1-(4-chlorophenyl)-5-(2-methylsulfonylethylsulfanyl)tetrazole
CID 47096811
1-(4-chlorophenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2615952
propan-2-yl 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetate
CID 47095765

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-6-methylidene-1,2,4-triazin-5-one?
The IUPAC name of 3-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-6-methylidene-1,2,4-triazin-5-one (CID 73258630) is 3-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-6-methylidene-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-6-methylidene-1,2,4-triazin-5-one?
The canonical SMILES for 3-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-6-methylidene-1,2,4-triazin-5-one is C=C1N=NC(SCc2nnnn2-c2ccc(Cl)cc2)=NC1=O.
What is the InChIKey of 3-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-6-methylidene-1,2,4-triazin-5-one?
The InChIKey is DOIKMHCBVNLZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN7OS/c1-7-11(21)14-12(17-15-7)22-6-10-16-18-19-20(10)9-4-2-8(13)3-5-9/h2-5H,1,6H2.
What are the key properties of 3-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-6-methylidene-1,2,4-triazin-5-one?
3-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-6-methylidene-1,2,4-triazin-5-one has a molecular weight of 333.76 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 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-methylidene-1,2,4-triazin-5-one is sourced from PubChem (CID 73258630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).