4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanimidamide

C7H13N5OS — CID 62898468

IUPAC4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanimidamide
SMILES[H]/N=C(\N)CCCSc1n[nH]c(=O)n1C
InChIInChI=1S/C7H13N5OS/c1-12-6(13)10-11-7(12)14-4-2-3-5(8)9/h2-4H2,1H3,(H3,8,9)(H,10,13)
InChIKeyXGEJMLPMTDRMNB-UHFFFAOYSA-N
MW215.28 g/mol
LogP-0.08
Rot. Bonds5

About 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanimidamide

4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanimidamide (PubChem CID 62898468) has the molecular formula C7H13N5OS and a molecular weight of 215.28 g/mol. Its IUPAC name is 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanimidamide.

Molecular Properties

Compound Name4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanimidamide
PubChem CID62898468
Molecular FormulaC7H13N5OS
Molecular Weight215.28 g/mol
Exact Mass215.08
IUPAC Name4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanimidamide
SMILES[H]/N=C(\N)CCCSc1n[nH]c(=O)n1C
InChIInChI=1S/C7H13N5OS/c1-12-6(13)10-11-7(12)14-4-2-3-5(8)9/h2-4H2,1H3,(H3,8,9)(H,10,13)
InChIKeyXGEJMLPMTDRMNB-UHFFFAOYSA-N
XLogP-0.08
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanimidamide?
The IUPAC name of 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanimidamide (CID 62898468) is 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanimidamide.
What is the SMILES notation for 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanimidamide?
The canonical SMILES for 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanimidamide is [H]/N=C(\N)CCCSc1n[nH]c(=O)n1C.
What is the InChIKey of 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanimidamide?
The InChIKey is XGEJMLPMTDRMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N5OS/c1-12-6(13)10-11-7(12)14-4-2-3-5(8)9/h2-4H2,1H3,(H3,8,9)(H,10,13).
What are the key properties of 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanimidamide?
4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanimidamide has a molecular weight of 215.28 g/mol, XLogP of -0.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanimidamide is sourced from PubChem (CID 62898468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).