N'-hydroxy-1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazole-4-carboximidamide

C9H13N7OS — CID 76952292

IUPACN'-hydroxy-1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazole-4-carboximidamide
SMILESCc1nc(Sc2c(C(N)=NO)c(C)nn2C)n[nH]1
InChIInChI=1S/C9H13N7OS/c1-4-6(7(10)15-17)8(16(3)14-4)18-9-11-5(2)12-13-9/h17H,1-3H3,(H2,10,15)(H,11,12,13)
InChIKeyAITISZXZJVJKSF-UHFFFAOYSA-N
MW267.32 g/mol
LogP0.40
Rot. Bonds3

About N'-hydroxy-1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazole-4-carboximidamide

N'-hydroxy-1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazole-4-carboximidamide (PubChem CID 76952292) has the molecular formula C9H13N7OS and a molecular weight of 267.32 g/mol. Its IUPAC name is N'-hydroxy-1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazole-4-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazole-4-carboximidamide
PubChem CID76952292
Molecular FormulaC9H13N7OS
Molecular Weight267.32 g/mol
Exact Mass267.09
IUPAC NameN'-hydroxy-1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazole-4-carboximidamide
SMILESCc1nc(Sc2c(C(N)=NO)c(C)nn2C)n[nH]1
InChIInChI=1S/C9H13N7OS/c1-4-6(7(10)15-17)8(16(3)14-4)18-9-11-5(2)12-13-9/h17H,1-3H3,(H2,10,15)(H,11,12,13)
InChIKeyAITISZXZJVJKSF-UHFFFAOYSA-N
XLogP0.40
TPSA118.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazole-4-carboximidamide?
The IUPAC name of N'-hydroxy-1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazole-4-carboximidamide (CID 76952292) is N'-hydroxy-1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazole-4-carboximidamide.
What is the SMILES notation for N'-hydroxy-1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazole-4-carboximidamide?
The canonical SMILES for N'-hydroxy-1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazole-4-carboximidamide is Cc1nc(Sc2c(C(N)=NO)c(C)nn2C)n[nH]1.
What is the InChIKey of N'-hydroxy-1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazole-4-carboximidamide?
The InChIKey is AITISZXZJVJKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N7OS/c1-4-6(7(10)15-17)8(16(3)14-4)18-9-11-5(2)12-13-9/h17H,1-3H3,(H2,10,15)(H,11,12,13).
What are the key properties of N'-hydroxy-1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazole-4-carboximidamide?
N'-hydroxy-1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazole-4-carboximidamide has a molecular weight of 267.32 g/mol, XLogP of 0.40, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazole-4-carboximidamide is sourced from PubChem (CID 76952292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).