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

C21H25N5OS — CID 650997

IUPACN,N-diethyl-2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(CC)C(=O)CSc1nnc(-c2cccnc2)n1CCc1ccccc1
InChIInChI=1S/C21H25N5OS/c1-3-25(4-2)19(27)16-28-21-24-23-20(18-11-8-13-22-15-18)26(21)14-12-17-9-6-5-7-10-17/h5-11,13,15H,3-4,12,14,16H2,1-2H3
InChIKeyCTIMGMQBPFSIQG-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.54
Rot. Bonds9

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

N,N-diethyl-2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 650997) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is N,N-diethyl-2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID650997
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC NameN,N-diethyl-2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(CC)C(=O)CSc1nnc(-c2cccnc2)n1CCc1ccccc1
InChIInChI=1S/C21H25N5OS/c1-3-25(4-2)19(27)16-28-21-24-23-20(18-11-8-13-22-15-18)26(21)14-12-17-9-6-5-7-10-17/h5-11,13,15H,3-4,12,14,16H2,1-2H3
InChIKeyCTIMGMQBPFSIQG-UHFFFAOYSA-N
XLogP3.54
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N,N-diethyl-2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 650997) is N,N-diethyl-2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N,N-diethyl-2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCN(CC)C(=O)CSc1nnc(-c2cccnc2)n1CCc1ccccc1.
What is the InChIKey of N,N-diethyl-2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is CTIMGMQBPFSIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-3-25(4-2)19(27)16-28-21-24-23-20(18-11-8-13-22-15-18)26(21)14-12-17-9-6-5-7-10-17/h5-11,13,15H,3-4,12,14,16H2,1-2H3.
What are the key properties of N,N-diethyl-2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N,N-diethyl-2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 395.53 g/mol, XLogP of 3.54, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 650997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).