2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylideneamino)acetamide

C8H13N5OS — CID 17368678

IUPAC2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylideneamino)acetamide
SMILESCC(C)=NNC(=O)CSc1nncn1C
InChIInChI=1S/C8H13N5OS/c1-6(2)10-11-7(14)4-15-8-12-9-5-13(8)3/h5H,4H2,1-3H3,(H,11,14)
InChIKeySEXUGRSCILOEIH-UHFFFAOYSA-N
MW227.29 g/mol
LogP0.42
Rot. Bonds4

About 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylideneamino)acetamide

2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylideneamino)acetamide (PubChem CID 17368678) has the molecular formula C8H13N5OS and a molecular weight of 227.29 g/mol. Its IUPAC name is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylideneamino)acetamide.

Molecular Properties

Compound Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylideneamino)acetamide
PubChem CID17368678
Molecular FormulaC8H13N5OS
Molecular Weight227.29 g/mol
Exact Mass227.08
IUPAC Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylideneamino)acetamide
SMILESCC(C)=NNC(=O)CSc1nncn1C
InChIInChI=1S/C8H13N5OS/c1-6(2)10-11-7(14)4-15-8-12-9-5-13(8)3/h5H,4H2,1-3H3,(H,11,14)
InChIKeySEXUGRSCILOEIH-UHFFFAOYSA-N
XLogP0.42
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylideneamino)acetamide?
The IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylideneamino)acetamide (CID 17368678) is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylideneamino)acetamide.
What is the SMILES notation for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylideneamino)acetamide?
The canonical SMILES for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylideneamino)acetamide is CC(C)=NNC(=O)CSc1nncn1C.
What is the InChIKey of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylideneamino)acetamide?
The InChIKey is SEXUGRSCILOEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5OS/c1-6(2)10-11-7(14)4-15-8-12-9-5-13(8)3/h5H,4H2,1-3H3,(H,11,14).
What are the key properties of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylideneamino)acetamide?
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylideneamino)acetamide has a molecular weight of 227.29 g/mol, XLogP of 0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylideneamino)acetamide is sourced from PubChem (CID 17368678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).