N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylbenzamide

C14H18N4OS — CID 3157772

IUPACN-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylbenzamide
SMILESCCn1c(C(C)NC(=O)c2ccccc2C)n[nH]c1=S
InChIInChI=1S/C14H18N4OS/c1-4-18-12(16-17-14(18)20)10(3)15-13(19)11-8-6-5-7-9(11)2/h5-8,10H,4H2,1-3H3,(H,15,19)(H,17,20)
InChIKeyFUMMVBFCSVUKLJ-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.76
Rot. Bonds4

About N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylbenzamide

N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylbenzamide (PubChem CID 3157772) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylbenzamide
PubChem CID3157772
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC NameN-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylbenzamide
SMILESCCn1c(C(C)NC(=O)c2ccccc2C)n[nH]c1=S
InChIInChI=1S/C14H18N4OS/c1-4-18-12(16-17-14(18)20)10(3)15-13(19)11-8-6-5-7-9(11)2/h5-8,10H,4H2,1-3H3,(H,15,19)(H,17,20)
InChIKeyFUMMVBFCSVUKLJ-UHFFFAOYSA-N
XLogP2.76
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.76
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 N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylbenzamide?
The IUPAC name of N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylbenzamide (CID 3157772) is N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylbenzamide.
What is the SMILES notation for N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylbenzamide?
The canonical SMILES for N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylbenzamide is CCn1c(C(C)NC(=O)c2ccccc2C)n[nH]c1=S.
What is the InChIKey of N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylbenzamide?
The InChIKey is FUMMVBFCSVUKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-4-18-12(16-17-14(18)20)10(3)15-13(19)11-8-6-5-7-9(11)2/h5-8,10H,4H2,1-3H3,(H,15,19)(H,17,20).
What are the key properties of N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylbenzamide?
N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylbenzamide has a molecular weight of 290.39 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylbenzamide is sourced from PubChem (CID 3157772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).