N-(3-ethylphenyl)-2-[(4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C16H17N5OS — CID 7566293

IUPACN-(3-ethylphenyl)-2-[(4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCc1cccc(NC(=O)CSc2nncn2-n2cccc2)c1
InChIInChI=1S/C16H17N5OS/c1-2-13-6-5-7-14(10-13)18-15(22)11-23-16-19-17-12-21(16)20-8-3-4-9-20/h3-10,12H,2,11H2,1H3,(H,18,22)
InChIKeyXRSJNWWYFIIVHL-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.68
Rot. Bonds6

About N-(3-ethylphenyl)-2-[(4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(3-ethylphenyl)-2-[(4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 7566293) has the molecular formula C16H17N5OS and a molecular weight of 327.41 g/mol. Its IUPAC name is N-(3-ethylphenyl)-2-[(4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-ethylphenyl)-2-[(4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID7566293
Molecular FormulaC16H17N5OS
Molecular Weight327.41 g/mol
Exact Mass327.12
IUPAC NameN-(3-ethylphenyl)-2-[(4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCc1cccc(NC(=O)CSc2nncn2-n2cccc2)c1
InChIInChI=1S/C16H17N5OS/c1-2-13-6-5-7-14(10-13)18-15(22)11-23-16-19-17-12-21(16)20-8-3-4-9-20/h3-10,12H,2,11H2,1H3,(H,18,22)
InChIKeyXRSJNWWYFIIVHL-UHFFFAOYSA-N
XLogP2.68
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethylphenyl)-2-[(4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-ethylphenyl)-2-[(4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 7566293) is N-(3-ethylphenyl)-2-[(4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-ethylphenyl)-2-[(4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-ethylphenyl)-2-[(4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCc1cccc(NC(=O)CSc2nncn2-n2cccc2)c1.
What is the InChIKey of N-(3-ethylphenyl)-2-[(4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is XRSJNWWYFIIVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5OS/c1-2-13-6-5-7-14(10-13)18-15(22)11-23-16-19-17-12-21(16)20-8-3-4-9-20/h3-10,12H,2,11H2,1H3,(H,18,22).
What are the key properties of N-(3-ethylphenyl)-2-[(4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(3-ethylphenyl)-2-[(4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 327.41 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylphenyl)-2-[(4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 7566293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).