N-(2,5-dimethylphenyl)-2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C18H20N6OS — CID 663112

IUPACN-(2,5-dimethylphenyl)-2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1-c1cnccn1
InChIInChI=1S/C18H20N6OS/c1-4-24-17(15-10-19-7-8-20-15)22-23-18(24)26-11-16(25)21-14-9-12(2)5-6-13(14)3/h5-10H,4,11H2,1-3H3,(H,21,25)
InChIKeyZXRUNCWCDDJIEN-UHFFFAOYSA-N
MW368.47 g/mol
LogP3.10
Rot. Bonds6

About N-(2,5-dimethylphenyl)-2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(2,5-dimethylphenyl)-2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 663112) has the molecular formula C18H20N6OS and a molecular weight of 368.47 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID663112
Molecular FormulaC18H20N6OS
Molecular Weight368.47 g/mol
Exact Mass368.14
IUPAC NameN-(2,5-dimethylphenyl)-2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1-c1cnccn1
InChIInChI=1S/C18H20N6OS/c1-4-24-17(15-10-19-7-8-20-15)22-23-18(24)26-11-16(25)21-14-9-12(2)5-6-13(14)3/h5-10H,4,11H2,1-3H3,(H,21,25)
InChIKeyZXRUNCWCDDJIEN-UHFFFAOYSA-N
XLogP3.10
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2,5-dimethylphenyl)-2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 663112) is N-(2,5-dimethylphenyl)-2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1-c1cnccn1.
What is the InChIKey of N-(2,5-dimethylphenyl)-2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is ZXRUNCWCDDJIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6OS/c1-4-24-17(15-10-19-7-8-20-15)22-23-18(24)26-11-16(25)21-14-9-12(2)5-6-13(14)3/h5-10H,4,11H2,1-3H3,(H,21,25).
What are the key properties of N-(2,5-dimethylphenyl)-2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(2,5-dimethylphenyl)-2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 368.47 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 663112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).