N'-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboximidamide

C8H9N7OS — CID 136678356

IUPACN'-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboximidamide
SMILESCn1cnnc1Sc1nccc(/C(N)=N/O)n1
InChIInChI=1S/C8H9N7OS/c1-15-4-11-13-8(15)17-7-10-3-2-5(12-7)6(9)14-16/h2-4,16H,1H3,(H2,9,14)
InChIKeySHLDZZCVHKLDNA-UHFFFAOYSA-N
MW251.28 g/mol
LogP-0.15
Rot. Bonds3

About N'-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboximidamide

N'-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboximidamide (PubChem CID 136678356) has the molecular formula C8H9N7OS and a molecular weight of 251.28 g/mol. Its IUPAC name is N'-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboximidamide
PubChem CID136678356
Molecular FormulaC8H9N7OS
Molecular Weight251.28 g/mol
Exact Mass251.06
IUPAC NameN'-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboximidamide
SMILESCn1cnnc1Sc1nccc(/C(N)=N/O)n1
InChIInChI=1S/C8H9N7OS/c1-15-4-11-13-8(15)17-7-10-3-2-5(12-7)6(9)14-16/h2-4,16H,1H3,(H2,9,14)
InChIKeySHLDZZCVHKLDNA-UHFFFAOYSA-N
XLogP-0.15
TPSA115.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,5-dimethylpyrazol-3-yl)sulfanyl-N'-hydroxypyrimidine-4-carboximidamide
CID 136678433
N'-hydroxy-2-(1,3-oxazol-2-ylsulfanyl)pyrimidine-4-carboximidamide
CID 136678514
N'-hydroxy-2-(4-methoxyphenyl)sulfanylpyrimidine-4-carboximidamide
CID 136678350
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N'-hydroxypyrimidine-4-carboximidamide
CID 136986849
N'-hydroxy-2-(4-methylsulfonylphenyl)sulfanylpyrimidine-4-carboximidamide
CID 136678459
N'-hydroxy-2-pyrimidin-4-ylsulfanylpyrimidine-4-carboximidamide
CID 136678466
N'-hydroxy-2-(3-hydroxy-2-methylpropyl)sulfanylpyrimidine-4-carboximidamide
CID 136678480
4-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carboxylic acid
CID 83184785
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine
CID 56761364
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboxylic acid
CID 107555240
5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrazin-2-amine
CID 80664204
2-(2,5-dimethylpyrazol-3-yl)oxy-N'-hydroxypyrimidine-4-carboximidamide
CID 136986806

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboximidamide?
The IUPAC name of N'-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboximidamide (CID 136678356) is N'-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboximidamide.
What is the SMILES notation for N'-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboximidamide?
The canonical SMILES for N'-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboximidamide is Cn1cnnc1Sc1nccc(/C(N)=N/O)n1.
What is the InChIKey of N'-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboximidamide?
The InChIKey is SHLDZZCVHKLDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N7OS/c1-15-4-11-13-8(15)17-7-10-3-2-5(12-7)6(9)14-16/h2-4,16H,1H3,(H2,9,14).
What are the key properties of N'-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboximidamide?
N'-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboximidamide has a molecular weight of 251.28 g/mol, XLogP of -0.15, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboximidamide is sourced from PubChem (CID 136678356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).