2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]acetamide

C16H15FN6OS — CID 5433368

IUPAC2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]acetamide
SMILESCc1cc(C)n2nc(SCC(=O)N/N=C\c3ccc(F)cc3)nc2n1
InChIInChI=1S/C16H15FN6OS/c1-10-7-11(2)23-15(19-10)20-16(22-23)25-9-14(24)21-18-8-12-3-5-13(17)6-4-12/h3-8H,9H2,1-2H3,(H,21,24)/b18-8-
InChIKeyFFAAOKDPCKWKMU-LSCVHKIXSA-N
MW358.40 g/mol
LogP2.12
Rot. Bonds5

About 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]acetamide

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]acetamide (PubChem CID 5433368) has the molecular formula C16H15FN6OS and a molecular weight of 358.40 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]acetamide
PubChem CID5433368
Molecular FormulaC16H15FN6OS
Molecular Weight358.40 g/mol
Exact Mass358.10
IUPAC Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]acetamide
SMILESCc1cc(C)n2nc(SCC(=O)N/N=C\c3ccc(F)cc3)nc2n1
InChIInChI=1S/C16H15FN6OS/c1-10-7-11(2)23-15(19-10)20-16(22-23)25-9-14(24)21-18-8-12-3-5-13(17)6-4-12/h3-8H,9H2,1-2H3,(H,21,24)/b18-8-
InChIKeyFFAAOKDPCKWKMU-LSCVHKIXSA-N
XLogP2.12
TPSA84.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4,6-dimethylpyrimidin-2-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 15883017
5,7-dimethyl-N-[(Z)-(4-methylphenyl)methylideneamino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 5397735
N-[(E)-benzylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 6866423
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide
CID 2587008
2-(4-methyl-6-methylsulfanylpyrimidin-2-yl)sulfanyl-N-[(4-methylphenyl)methylideneamino]acetamide
CID 5081435
N-(2,3-dimethylphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 2587169
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-naphthalen-1-ylacetamide
CID 4821778
[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]carbamodithioic acid
CID 71698280
N-(3,5-dimethylphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 2587228
N-[(Z)-(4-cyanophenyl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 51432860
N-(2-chloro-4-methylphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 2302444
5,7-dimethyl-N-(pyridin-4-ylmethylideneamino)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 724863

Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]acetamide (CID 5433368) is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]acetamide is Cc1cc(C)n2nc(SCC(=O)N/N=C\c3ccc(F)cc3)nc2n1.
What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]acetamide?
The InChIKey is FFAAOKDPCKWKMU-LSCVHKIXSA-N. The full InChI is InChI=1S/C16H15FN6OS/c1-10-7-11(2)23-15(19-10)20-16(22-23)25-9-14(24)21-18-8-12-3-5-13(17)6-4-12/h3-8H,9H2,1-2H3,(H,21,24)/b18-8-.
What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]acetamide?
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]acetamide has a molecular weight of 358.40 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]acetamide is sourced from PubChem (CID 5433368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).