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

C17H25N5OS — CID 51250905

IUPACN-[2-(dimethylamino)-2-phenylethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
SMILESCCCc1n[nH]c(=S)n1CC(=O)NCC(c1ccccc1)N(C)C
InChIInChI=1S/C17H25N5OS/c1-4-8-15-19-20-17(24)22(15)12-16(23)18-11-14(21(2)3)13-9-6-5-7-10-13/h5-7,9-10,14H,4,8,11-12H2,1-3H3,(H,18,23)(H,20,24)
InChIKeyNHPFPKWCXRMZKB-UHFFFAOYSA-N
MW347.49 g/mol
LogP2.31
Rot. Bonds8

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

N-[2-(dimethylamino)-2-phenylethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (PubChem CID 51250905) has the molecular formula C17H25N5OS and a molecular weight of 347.49 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-phenylethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-phenylethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
PubChem CID51250905
Molecular FormulaC17H25N5OS
Molecular Weight347.49 g/mol
Exact Mass347.18
IUPAC NameN-[2-(dimethylamino)-2-phenylethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
SMILESCCCc1n[nH]c(=S)n1CC(=O)NCC(c1ccccc1)N(C)C
InChIInChI=1S/C17H25N5OS/c1-4-8-15-19-20-17(24)22(15)12-16(23)18-11-14(21(2)3)13-9-6-5-7-10-13/h5-7,9-10,14H,4,8,11-12H2,1-3H3,(H,18,23)(H,20,24)
InChIKeyNHPFPKWCXRMZKB-UHFFFAOYSA-N
XLogP2.31
TPSA65.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.49
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-(dimethylamino)-2-phenylethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 51273943
N-(1,2-diphenylethyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 46564504
N-[(2S)-2-hydroxy-3,3-dimethylbutyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 99634040
N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 60513560
N-methyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 30789657
2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-N-(pyridin-4-ylmethyl)acetamide
CID 47122715
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 46522490
N-(4-phenoxyphenyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 33238549
2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetic acid
CID 4962445
N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 43043697
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-phenylpropyl)acetamide
CID 43017117
N-[2-[[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]amino]ethyl]furan-2-carboxamide
CID 30712190

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-phenylethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The IUPAC name of N-[2-(dimethylamino)-2-phenylethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (CID 51250905) is N-[2-(dimethylamino)-2-phenylethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-phenylethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for N-[2-(dimethylamino)-2-phenylethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is CCCc1n[nH]c(=S)n1CC(=O)NCC(c1ccccc1)N(C)C.
What is the InChIKey of N-[2-(dimethylamino)-2-phenylethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The InChIKey is NHPFPKWCXRMZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5OS/c1-4-8-15-19-20-17(24)22(15)12-16(23)18-11-14(21(2)3)13-9-6-5-7-10-13/h5-7,9-10,14H,4,8,11-12H2,1-3H3,(H,18,23)(H,20,24).
What are the key properties of N-[2-(dimethylamino)-2-phenylethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
N-[2-(dimethylamino)-2-phenylethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide has a molecular weight of 347.49 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-phenylethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 51250905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).