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

C15H18N4OS — CID 2954751

IUPAC3-methyl-N-[1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESC=CCn1c(C(C)NC(=O)c2cccc(C)c2)n[nH]c1=S
InChIInChI=1S/C15H18N4OS/c1-4-8-19-13(17-18-15(19)21)11(3)16-14(20)12-7-5-6-10(2)9-12/h4-7,9,11H,1,8H2,2-3H3,(H,16,20)(H,18,21)
InChIKeyISLBNGFKHRYNNU-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.93
Rot. Bonds5

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

3-methyl-N-[1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide (PubChem CID 2954751) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is 3-methyl-N-[1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
PubChem CID2954751
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name3-methyl-N-[1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESC=CCn1c(C(C)NC(=O)c2cccc(C)c2)n[nH]c1=S
InChIInChI=1S/C15H18N4OS/c1-4-8-19-13(17-18-15(19)21)11(3)16-14(20)12-7-5-6-10(2)9-12/h4-7,9,11H,1,8H2,2-3H3,(H,16,20)(H,18,21)
InChIKeyISLBNGFKHRYNNU-UHFFFAOYSA-N
XLogP2.93
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The IUPAC name of 3-methyl-N-[1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide (CID 2954751) is 3-methyl-N-[1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide.
What is the SMILES notation for 3-methyl-N-[1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The canonical SMILES for 3-methyl-N-[1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide is C=CCn1c(C(C)NC(=O)c2cccc(C)c2)n[nH]c1=S.
What is the InChIKey of 3-methyl-N-[1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The InChIKey is ISLBNGFKHRYNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-4-8-19-13(17-18-15(19)21)11(3)16-14(20)12-7-5-6-10(2)9-12/h4-7,9,11H,1,8H2,2-3H3,(H,16,20)(H,18,21).
What are the key properties of 3-methyl-N-[1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
3-methyl-N-[1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide has a molecular weight of 302.40 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide is sourced from PubChem (CID 2954751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).