N-(3-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C19H19N5O2S — CID 2006932

IUPACN-(3-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1-c1cccnc1
InChIInChI=1S/C19H19N5O2S/c1-3-10-24-18(14-6-5-9-20-12-14)22-23-19(24)27-13-17(25)21-15-7-4-8-16(11-15)26-2/h3-9,11-12H,1,10,13H2,2H3,(H,21,25)
InChIKeyMMIZBCBNCWHLIM-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.27
Rot. Bonds8

About N-(3-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(3-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2006932) has the molecular formula C19H19N5O2S and a molecular weight of 381.46 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2006932
Molecular FormulaC19H19N5O2S
Molecular Weight381.46 g/mol
Exact Mass381.13
IUPAC NameN-(3-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1-c1cccnc1
InChIInChI=1S/C19H19N5O2S/c1-3-10-24-18(14-6-5-9-20-12-14)22-23-19(24)27-13-17(25)21-15-7-4-8-16(11-15)26-2/h3-9,11-12H,1,10,13H2,2H3,(H,21,25)
InChIKeyMMIZBCBNCWHLIM-UHFFFAOYSA-N
XLogP3.27
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2006932) is N-(3-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1-c1cccnc1.
What is the InChIKey of N-(3-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is MMIZBCBNCWHLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S/c1-3-10-24-18(14-6-5-9-20-12-14)22-23-19(24)27-13-17(25)21-15-7-4-8-16(11-15)26-2/h3-9,11-12H,1,10,13H2,2H3,(H,21,25).
What are the key properties of N-(3-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(3-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 381.46 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2006932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).