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

C12H10ClN7OS — CID 135498038

IUPAC4-amino-2-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(SCc2nnnn2-c2ccc(Cl)cc2)n1
InChIInChI=1S/C12H10ClN7OS/c13-7-1-3-8(4-2-7)20-10(17-18-19-20)6-22-12-15-9(14)5-11(21)16-12/h1-5H,6H2,(H3,14,15,16,21)
InChIKeyZLNNDOVKLAIOPC-UHFFFAOYSA-N
MW335.78 g/mol
LogP1.27
Rot. Bonds4

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

4-amino-2-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 135498038) has the molecular formula C12H10ClN7OS and a molecular weight of 335.78 g/mol. Its IUPAC name is 4-amino-2-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID135498038
Molecular FormulaC12H10ClN7OS
Molecular Weight335.78 g/mol
Exact Mass335.04
IUPAC Name4-amino-2-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(SCc2nnnn2-c2ccc(Cl)cc2)n1
InChIInChI=1S/C12H10ClN7OS/c13-7-1-3-8(4-2-7)20-10(17-18-19-20)6-22-12-15-9(14)5-11(21)16-12/h1-5H,6H2,(H3,14,15,16,21)
InChIKeyZLNNDOVKLAIOPC-UHFFFAOYSA-N
XLogP1.27
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.78
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 702136
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
2-[1-(4-Chloro-phenyl)-1H-tetrazol-5-ylmethylsulfanyl]-6-methyl-pyrimidin-4-ol
CID 135497941
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

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one (CID 135498038) is 4-amino-2-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one is Nc1cc(=O)[nH]c(SCc2nnnn2-c2ccc(Cl)cc2)n1.
What is the InChIKey of 4-amino-2-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is ZLNNDOVKLAIOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN7OS/c13-7-1-3-8(4-2-7)20-10(17-18-19-20)6-22-12-15-9(14)5-11(21)16-12/h1-5H,6H2,(H3,14,15,16,21).
What are the key properties of 4-amino-2-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?
4-amino-2-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 335.78 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[1-(4-chlorophenyl)tetrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135498038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).