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

C17H25N5O2S — CID 42903209

IUPACN-[2-(dimethylamino)-2-phenylethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)NCC(c2ccccc2)N(C)C)n[nH]c1=O
InChIInChI=1S/C17H25N5O2S/c1-4-10-22-16(24)19-20-17(22)25-12-15(23)18-11-14(21(2)3)13-8-6-5-7-9-13/h5-9,14H,4,10-12H2,1-3H3,(H,18,23)(H,19,24)
InChIKeyHNTTZUNDIXZCHM-UHFFFAOYSA-N
MW363.49 g/mol
LogP1.49
Rot. Bonds9

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

N-[2-(dimethylamino)-2-phenylethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 42903209) has the molecular formula C17H25N5O2S and a molecular weight of 363.49 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-phenylethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-phenylethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID42903209
Molecular FormulaC17H25N5O2S
Molecular Weight363.49 g/mol
Exact Mass363.17
IUPAC NameN-[2-(dimethylamino)-2-phenylethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)NCC(c2ccccc2)N(C)C)n[nH]c1=O
InChIInChI=1S/C17H25N5O2S/c1-4-10-22-16(24)19-20-17(22)25-12-15(23)18-11-14(21(2)3)13-8-6-5-7-9-13/h5-9,14H,4,10-12H2,1-3H3,(H,18,23)(H,19,24)
InChIKeyHNTTZUNDIXZCHM-UHFFFAOYSA-N
XLogP1.49
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-phenylethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-(dimethylamino)-2-phenylethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 42903209) is N-[2-(dimethylamino)-2-phenylethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-phenylethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-(dimethylamino)-2-phenylethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCn1c(SCC(=O)NCC(c2ccccc2)N(C)C)n[nH]c1=O.
What is the InChIKey of N-[2-(dimethylamino)-2-phenylethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is HNTTZUNDIXZCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2S/c1-4-10-22-16(24)19-20-17(22)25-12-15(23)18-11-14(21(2)3)13-8-6-5-7-9-13/h5-9,14H,4,10-12H2,1-3H3,(H,18,23)(H,19,24).
What are the key properties of N-[2-(dimethylamino)-2-phenylethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[2-(dimethylamino)-2-phenylethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 363.49 g/mol, XLogP of 1.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-phenylethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 42903209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).