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

C14H18N4O2S — CID 1092792

IUPACN-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)acetamide
SMILESCCn1c(CNC(=O)Cc2ccc(OC)cc2)n[nH]c1=S
InChIInChI=1S/C14H18N4O2S/c1-3-18-12(16-17-14(18)21)9-15-13(19)8-10-4-6-11(20-2)7-5-10/h4-7H,3,8-9H2,1-2H3,(H,15,19)(H,17,21)
InChIKeyJBTFUTNRWLLKNG-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.83
Rot. Bonds6

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

N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)acetamide (PubChem CID 1092792) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)acetamide
PubChem CID1092792
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC NameN-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)acetamide
SMILESCCn1c(CNC(=O)Cc2ccc(OC)cc2)n[nH]c1=S
InChIInChI=1S/C14H18N4O2S/c1-3-18-12(16-17-14(18)21)9-15-13(19)8-10-4-6-11(20-2)7-5-10/h4-7H,3,8-9H2,1-2H3,(H,15,19)(H,17,21)
InChIKeyJBTFUTNRWLLKNG-UHFFFAOYSA-N
XLogP1.83
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)acetamide?
The IUPAC name of N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)acetamide (CID 1092792) is N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)acetamide is CCn1c(CNC(=O)Cc2ccc(OC)cc2)n[nH]c1=S.
What is the InChIKey of N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)acetamide?
The InChIKey is JBTFUTNRWLLKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-3-18-12(16-17-14(18)21)9-15-13(19)8-10-4-6-11(20-2)7-5-10/h4-7H,3,8-9H2,1-2H3,(H,15,19)(H,17,21).
What are the key properties of N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)acetamide?
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 306.39 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 1092792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).