3-methyl-N-[2-methyl-1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]benzamide

C15H20N4OS — CID 3157683

IUPAC3-methyl-N-[2-methyl-1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]benzamide
SMILESCc1cccc(C(=O)NC(c2n[nH]c(=S)n2C)C(C)C)c1
InChIInChI=1S/C15H20N4OS/c1-9(2)12(13-17-18-15(21)19(13)4)16-14(20)11-7-5-6-10(3)8-11/h5-9,12H,1-4H3,(H,16,20)(H,18,21)
InChIKeyXFOSKHHPQFBVCH-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.91
Rot. Bonds4

About 3-methyl-N-[2-methyl-1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]benzamide

3-methyl-N-[2-methyl-1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]benzamide (PubChem CID 3157683) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is 3-methyl-N-[2-methyl-1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[2-methyl-1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]benzamide
PubChem CID3157683
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC Name3-methyl-N-[2-methyl-1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]benzamide
SMILESCc1cccc(C(=O)NC(c2n[nH]c(=S)n2C)C(C)C)c1
InChIInChI=1S/C15H20N4OS/c1-9(2)12(13-17-18-15(21)19(13)4)16-14(20)11-7-5-6-10(3)8-11/h5-9,12H,1-4H3,(H,16,20)(H,18,21)
InChIKeyXFOSKHHPQFBVCH-UHFFFAOYSA-N
XLogP2.91
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-methyl-1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]benzamide?
The IUPAC name of 3-methyl-N-[2-methyl-1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]benzamide (CID 3157683) is 3-methyl-N-[2-methyl-1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]benzamide.
What is the SMILES notation for 3-methyl-N-[2-methyl-1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]benzamide?
The canonical SMILES for 3-methyl-N-[2-methyl-1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]benzamide is Cc1cccc(C(=O)NC(c2n[nH]c(=S)n2C)C(C)C)c1.
What is the InChIKey of 3-methyl-N-[2-methyl-1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]benzamide?
The InChIKey is XFOSKHHPQFBVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS/c1-9(2)12(13-17-18-15(21)19(13)4)16-14(20)11-7-5-6-10(3)8-11/h5-9,12H,1-4H3,(H,16,20)(H,18,21).
What are the key properties of 3-methyl-N-[2-methyl-1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]benzamide?
3-methyl-N-[2-methyl-1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]benzamide has a molecular weight of 304.42 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-methyl-1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]benzamide is sourced from PubChem (CID 3157683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).