2-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one

C13H11ClN6OS — CID 135497941

IUPAC2-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCc2nnnn2-c2ccc(Cl)cc2)n1
InChIInChI=1S/C13H11ClN6OS/c1-8-6-12(21)16-13(15-8)22-7-11-17-18-19-20(11)10-4-2-9(14)3-5-10/h2-6H,7H2,1H3,(H,15,16,21)
InChIKeyBPTXNUCPJHAFSE-UHFFFAOYSA-N
MW334.79 g/mol
LogP2.00
Rot. Bonds4

About 2-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one

2-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135497941) has the molecular formula C13H11ClN6OS and a molecular weight of 334.79 g/mol. Its IUPAC name is 2-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID135497941
Molecular FormulaC13H11ClN6OS
Molecular Weight334.79 g/mol
Exact Mass334.04
IUPAC Name2-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCc2nnnn2-c2ccc(Cl)cc2)n1
InChIInChI=1S/C13H11ClN6OS/c1-8-6-12(21)16-13(15-8)22-7-11-17-18-19-20(11)10-4-2-9(14)3-5-10/h2-6H,7H2,1H3,(H,15,16,21)
InChIKeyBPTXNUCPJHAFSE-UHFFFAOYSA-N
XLogP2.00
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.79
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-{[1-(2-chlorophenyl)-1H-tetrazol-5-yl]thio}acetamide
CID 2223242
N-(4-chlorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 738629
N-(2-chlorophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1150608
N-(4-chlorophenyl)-3-oxo-4-(1-phenyltetrazol-5-yl)sulfanylbutanamide
CID 2997817
6-Amino-2-[1-(4-chloro-phenyl)-1H-tetrazol-5-ylmethylsulfanyl]-pyrimidin-4-ol
CID 135498038
N-(4-chlorophenyl)-2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 864672
Acetic acid, ((1-phenyl-1H-tetrazol-5-yl)thio)-, 2-(((4-chlorophenyl)amino)carbonyl)hydrazide
CID 3077098
2-{[1-(3-chlorophenyl)-1H-tetraazol-5-yl]thio}acetamide
CID 833722
ethyl N-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]carbamate
CID 2610226
6-[[4-(4-chlorophenyl)-5-ethylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 5052702
N-(3-chloro-4-fluorophenyl)-2-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]acetamide
CID 1187967
1H-Tetrazole-5-acetamide, N-(4-chlorophenyl)-
CID 3054059

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one (CID 135497941) is 2-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(SCc2nnnn2-c2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is BPTXNUCPJHAFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN6OS/c1-8-6-12(21)16-13(15-8)22-7-11-17-18-19-20(11)10-4-2-9(14)3-5-10/h2-6H,7H2,1H3,(H,15,16,21).
What are the key properties of 2-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
2-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 334.79 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135497941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).