2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone

C16H15N5O3S — CID 7906928

IUPAC2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone
SMILESCc1cc(C)n2c(SCC(=O)c3ccc(C)c([N+](=O)[O-])c3)nnc2n1
InChIInChI=1S/C16H15N5O3S/c1-9-4-5-12(7-13(9)21(23)24)14(22)8-25-16-19-18-15-17-10(2)6-11(3)20(15)16/h4-7H,8H2,1-3H3
InChIKeyHGGAELPCNOFWGJ-UHFFFAOYSA-N
MW357.40 g/mol
LogP2.93
Rot. Bonds5

About 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone

2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone (PubChem CID 7906928) has the molecular formula C16H15N5O3S and a molecular weight of 357.40 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone
PubChem CID7906928
Molecular FormulaC16H15N5O3S
Molecular Weight357.40 g/mol
Exact Mass357.09
IUPAC Name2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone
SMILESCc1cc(C)n2c(SCC(=O)c3ccc(C)c([N+](=O)[O-])c3)nnc2n1
InChIInChI=1S/C16H15N5O3S/c1-9-4-5-12(7-13(9)21(23)24)14(22)8-25-16-19-18-15-17-10(2)6-11(3)20(15)16/h4-7H,8H2,1-3H3
InChIKeyHGGAELPCNOFWGJ-UHFFFAOYSA-N
XLogP2.93
TPSA103.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-ethylphenyl)ethanone
CID 2082976
4-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]benzonitrile
CID 2341793
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethanone
CID 7940339
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
CID 7907020
1-(4-butylphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethanone
CID 7940444
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone
CID 8723065
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone
CID 7266097
1-(4-methyl-3-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2106345
1-(4-methyl-3-nitrophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7646516
N-(2,6-dichloro-3-methylphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 7558826
N-carbamoyl-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 7906944
1-(4-methyl-3-nitrophenyl)propan-1-one
CID 23244249

Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone?
The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone (CID 7906928) is 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone.
What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone?
The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone is Cc1cc(C)n2c(SCC(=O)c3ccc(C)c([N+](=O)[O-])c3)nnc2n1.
What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone?
The InChIKey is HGGAELPCNOFWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3S/c1-9-4-5-12(7-13(9)21(23)24)14(22)8-25-16-19-18-15-17-10(2)6-11(3)20(15)16/h4-7H,8H2,1-3H3.
What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone?
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone has a molecular weight of 357.40 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone is sourced from PubChem (CID 7906928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).