N-(2-phenylethyl)-2-[(4-propyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C20H23N5OS — CID 649956

IUPACN-(2-phenylethyl)-2-[(4-propyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)NCCc2ccccc2)nnc1-c1cccnc1
InChIInChI=1S/C20H23N5OS/c1-2-13-25-19(17-9-6-11-21-14-17)23-24-20(25)27-15-18(26)22-12-10-16-7-4-3-5-8-16/h3-9,11,14H,2,10,12-13,15H2,1H3,(H,22,26)
InChIKeyUOLLCRSJMJDXRJ-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.20
Rot. Bonds9

About N-(2-phenylethyl)-2-[(4-propyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(2-phenylethyl)-2-[(4-propyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 649956) has the molecular formula C20H23N5OS and a molecular weight of 381.50 g/mol. Its IUPAC name is N-(2-phenylethyl)-2-[(4-propyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-phenylethyl)-2-[(4-propyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID649956
Molecular FormulaC20H23N5OS
Molecular Weight381.50 g/mol
Exact Mass381.16
IUPAC NameN-(2-phenylethyl)-2-[(4-propyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)NCCc2ccccc2)nnc1-c1cccnc1
InChIInChI=1S/C20H23N5OS/c1-2-13-25-19(17-9-6-11-21-14-17)23-24-20(25)27-15-18(26)22-12-10-16-7-4-3-5-8-16/h3-9,11,14H,2,10,12-13,15H2,1H3,(H,22,26)
InChIKeyUOLLCRSJMJDXRJ-UHFFFAOYSA-N
XLogP3.20
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)-2-[(4-propyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-phenylethyl)-2-[(4-propyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 649956) is N-(2-phenylethyl)-2-[(4-propyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-phenylethyl)-2-[(4-propyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-phenylethyl)-2-[(4-propyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCn1c(SCC(=O)NCCc2ccccc2)nnc1-c1cccnc1.
What is the InChIKey of N-(2-phenylethyl)-2-[(4-propyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is UOLLCRSJMJDXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS/c1-2-13-25-19(17-9-6-11-21-14-17)23-24-20(25)27-15-18(26)22-12-10-16-7-4-3-5-8-16/h3-9,11,14H,2,10,12-13,15H2,1H3,(H,22,26).
What are the key properties of N-(2-phenylethyl)-2-[(4-propyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(2-phenylethyl)-2-[(4-propyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 381.50 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-2-[(4-propyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 649956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).