2-methyl-N-[(4-propan-2-yl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide

C17H22N4OS — CID 3512895

IUPAC2-methyl-N-[(4-propan-2-yl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide
SMILESC=CCSc1nnc(CNC(=O)c2ccccc2C)n1C(C)C
InChIInChI=1S/C17H22N4OS/c1-5-10-23-17-20-19-15(21(17)12(2)3)11-18-16(22)14-9-7-6-8-13(14)4/h5-9,12H,1,10-11H2,2-4H3,(H,18,22)
InChIKeyWYXDCXULOLMUJU-UHFFFAOYSA-N
MW330.46 g/mol
LogP3.38
Rot. Bonds7

About 2-methyl-N-[(4-propan-2-yl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide

2-methyl-N-[(4-propan-2-yl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide (PubChem CID 3512895) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is 2-methyl-N-[(4-propan-2-yl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[(4-propan-2-yl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide
PubChem CID3512895
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name2-methyl-N-[(4-propan-2-yl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide
SMILESC=CCSc1nnc(CNC(=O)c2ccccc2C)n1C(C)C
InChIInChI=1S/C17H22N4OS/c1-5-10-23-17-20-19-15(21(17)12(2)3)11-18-16(22)14-9-7-6-8-13(14)4/h5-9,12H,1,10-11H2,2-4H3,(H,18,22)
InChIKeyWYXDCXULOLMUJU-UHFFFAOYSA-N
XLogP3.38
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(4-propan-2-yl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide?
The IUPAC name of 2-methyl-N-[(4-propan-2-yl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide (CID 3512895) is 2-methyl-N-[(4-propan-2-yl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide.
What is the SMILES notation for 2-methyl-N-[(4-propan-2-yl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide?
The canonical SMILES for 2-methyl-N-[(4-propan-2-yl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide is C=CCSc1nnc(CNC(=O)c2ccccc2C)n1C(C)C.
What is the InChIKey of 2-methyl-N-[(4-propan-2-yl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide?
The InChIKey is WYXDCXULOLMUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-5-10-23-17-20-19-15(21(17)12(2)3)11-18-16(22)14-9-7-6-8-13(14)4/h5-9,12H,1,10-11H2,2-4H3,(H,18,22).
What are the key properties of 2-methyl-N-[(4-propan-2-yl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide?
2-methyl-N-[(4-propan-2-yl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide has a molecular weight of 330.46 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(4-propan-2-yl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide is sourced from PubChem (CID 3512895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).