N-(2,4-dimethoxyphenyl)-2-(3-propyl-4-pyrrol-1-yl-5-sulfanylidene-1,2,4-triazol-1-yl)acetamide

C19H23N5O3S — CID 35754647

IUPACN-(2,4-dimethoxyphenyl)-2-(3-propyl-4-pyrrol-1-yl-5-sulfanylidene-1,2,4-triazol-1-yl)acetamide
SMILESCCCc1nn(CC(=O)Nc2ccc(OC)cc2OC)c(=S)n1-n1cccc1
InChIInChI=1S/C19H23N5O3S/c1-4-7-17-21-23(19(28)24(17)22-10-5-6-11-22)13-18(25)20-15-9-8-14(26-2)12-16(15)27-3/h5-6,8-12H,4,7,13H2,1-3H3,(H,20,25)
InChIKeyVWTABKQSCVIKES-UHFFFAOYSA-N
MW401.49 g/mol
LogP3.14
Rot. Bonds8

About N-(2,4-dimethoxyphenyl)-2-(3-propyl-4-pyrrol-1-yl-5-sulfanylidene-1,2,4-triazol-1-yl)acetamide

N-(2,4-dimethoxyphenyl)-2-(3-propyl-4-pyrrol-1-yl-5-sulfanylidene-1,2,4-triazol-1-yl)acetamide (PubChem CID 35754647) has the molecular formula C19H23N5O3S and a molecular weight of 401.49 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-2-(3-propyl-4-pyrrol-1-yl-5-sulfanylidene-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-2-(3-propyl-4-pyrrol-1-yl-5-sulfanylidene-1,2,4-triazol-1-yl)acetamide
PubChem CID35754647
Molecular FormulaC19H23N5O3S
Molecular Weight401.49 g/mol
Exact Mass401.15
IUPAC NameN-(2,4-dimethoxyphenyl)-2-(3-propyl-4-pyrrol-1-yl-5-sulfanylidene-1,2,4-triazol-1-yl)acetamide
SMILESCCCc1nn(CC(=O)Nc2ccc(OC)cc2OC)c(=S)n1-n1cccc1
InChIInChI=1S/C19H23N5O3S/c1-4-7-17-21-23(19(28)24(17)22-10-5-6-11-22)13-18(25)20-15-9-8-14(26-2)12-16(15)27-3/h5-6,8-12H,4,7,13H2,1-3H3,(H,20,25)
InChIKeyVWTABKQSCVIKES-UHFFFAOYSA-N
XLogP3.14
TPSA75.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-dimethoxyphenyl)-2-[(5-propyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7267553
2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 7659824
N-(2,4-dimethoxyphenyl)-2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetamide
CID 51048517
2-(4-acetamidotriazol-2-yl)-N-(2,4-dimethoxyphenyl)acetamide
CID 112521461
N-(2,4-dimethoxyphenyl)-2-[3-(4-methylphenyl)sulfonyl-6-oxopyridazin-1-yl]acetamide
CID 53073490
N-(2,4-dimethoxyphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 17483732
N-(2,5-dimethoxyphenyl)-2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8708074
N-(2,4-dimethoxyphenyl)-2-(2-pyrrol-1-yl-1,3-thiazol-5-yl)acetamide
CID 39342546
N-(2,4-dimethoxyphenyl)-2-[8-(4-fluorophenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
CID 95919544
N-(2,4-dimethoxyphenyl)-2-(2-formylpyrrol-1-yl)acetamide
CID 71683654
N-(2,4-dimethoxyphenyl)-2-(5-methoxy-1-oxoisoquinolin-2-yl)acetamide
CID 2149356
N-(2,4-dimethoxyphenyl)-2-(6-oxo-4-thiophen-2-ylpyrimidin-1-yl)acetamide
CID 121090783

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-2-(3-propyl-4-pyrrol-1-yl-5-sulfanylidene-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-2-(3-propyl-4-pyrrol-1-yl-5-sulfanylidene-1,2,4-triazol-1-yl)acetamide (CID 35754647) is N-(2,4-dimethoxyphenyl)-2-(3-propyl-4-pyrrol-1-yl-5-sulfanylidene-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-2-(3-propyl-4-pyrrol-1-yl-5-sulfanylidene-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-2-(3-propyl-4-pyrrol-1-yl-5-sulfanylidene-1,2,4-triazol-1-yl)acetamide is CCCc1nn(CC(=O)Nc2ccc(OC)cc2OC)c(=S)n1-n1cccc1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-2-(3-propyl-4-pyrrol-1-yl-5-sulfanylidene-1,2,4-triazol-1-yl)acetamide?
The InChIKey is VWTABKQSCVIKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3S/c1-4-7-17-21-23(19(28)24(17)22-10-5-6-11-22)13-18(25)20-15-9-8-14(26-2)12-16(15)27-3/h5-6,8-12H,4,7,13H2,1-3H3,(H,20,25).
What are the key properties of N-(2,4-dimethoxyphenyl)-2-(3-propyl-4-pyrrol-1-yl-5-sulfanylidene-1,2,4-triazol-1-yl)acetamide?
N-(2,4-dimethoxyphenyl)-2-(3-propyl-4-pyrrol-1-yl-5-sulfanylidene-1,2,4-triazol-1-yl)acetamide has a molecular weight of 401.49 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-2-(3-propyl-4-pyrrol-1-yl-5-sulfanylidene-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 35754647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).