N-(4-methoxyphenyl)-2-(3-sulfanylidene-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl)acetamide

C14H16N4O2S — CID 1263354

IUPACN-(4-methoxyphenyl)-2-(3-sulfanylidene-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl)acetamide
SMILESCOc1ccc(NC(=O)Cn2nc3n(c2=S)CCC3)cc1
InChIInChI=1S/C14H16N4O2S/c1-20-11-6-4-10(5-7-11)15-13(19)9-18-14(21)17-8-2-3-12(17)16-18/h4-7H,2-3,8-9H2,1H3,(H,15,19)
InChIKeyWDEOAAGPJAFWDW-UHFFFAOYSA-N
MW304.38 g/mol
LogP2.01
Rot. Bonds4

About N-(4-methoxyphenyl)-2-(3-sulfanylidene-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl)acetamide

N-(4-methoxyphenyl)-2-(3-sulfanylidene-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl)acetamide (PubChem CID 1263354) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-(3-sulfanylidene-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl)acetamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-(3-sulfanylidene-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl)acetamide
PubChem CID1263354
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC NameN-(4-methoxyphenyl)-2-(3-sulfanylidene-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl)acetamide
SMILESCOc1ccc(NC(=O)Cn2nc3n(c2=S)CCC3)cc1
InChIInChI=1S/C14H16N4O2S/c1-20-11-6-4-10(5-7-11)15-13(19)9-18-14(21)17-8-2-3-12(17)16-18/h4-7H,2-3,8-9H2,1H3,(H,15,19)
InChIKeyWDEOAAGPJAFWDW-UHFFFAOYSA-N
XLogP2.01
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxyphenyl)-2-(3-sulfanylidene-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl)acetamide?
The IUPAC name of N-(4-methoxyphenyl)-2-(3-sulfanylidene-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl)acetamide (CID 1263354) is N-(4-methoxyphenyl)-2-(3-sulfanylidene-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl)acetamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-(3-sulfanylidene-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl)acetamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-(3-sulfanylidene-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl)acetamide is COc1ccc(NC(=O)Cn2nc3n(c2=S)CCC3)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-(3-sulfanylidene-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl)acetamide?
The InChIKey is WDEOAAGPJAFWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-20-11-6-4-10(5-7-11)15-13(19)9-18-14(21)17-8-2-3-12(17)16-18/h4-7H,2-3,8-9H2,1H3,(H,15,19).
What are the key properties of N-(4-methoxyphenyl)-2-(3-sulfanylidene-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl)acetamide?
N-(4-methoxyphenyl)-2-(3-sulfanylidene-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl)acetamide has a molecular weight of 304.38 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-(3-sulfanylidene-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl)acetamide is sourced from PubChem (CID 1263354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).