N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-methyl-3-phenylbutanamide

C17H24N4OS — CID 71989810

IUPACN-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-methyl-3-phenylbutanamide
SMILESCCc1n[nH]c(=S)n1CCNC(=O)CC(C)(C)c1ccccc1
InChIInChI=1S/C17H24N4OS/c1-4-14-19-20-16(23)21(14)11-10-18-15(22)12-17(2,3)13-8-6-5-7-9-13/h5-9H,4,10-12H2,1-3H3,(H,18,22)(H,20,23)
InChIKeyXHHPZWCPUYMGLV-UHFFFAOYSA-N
MW332.47 g/mol
LogP2.99
Rot. Bonds7

About N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-methyl-3-phenylbutanamide

N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-methyl-3-phenylbutanamide (PubChem CID 71989810) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-methyl-3-phenylbutanamide.

Molecular Properties

Compound NameN-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-methyl-3-phenylbutanamide
PubChem CID71989810
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC NameN-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-methyl-3-phenylbutanamide
SMILESCCc1n[nH]c(=S)n1CCNC(=O)CC(C)(C)c1ccccc1
InChIInChI=1S/C17H24N4OS/c1-4-14-19-20-16(23)21(14)11-10-18-15(22)12-17(2,3)13-8-6-5-7-9-13/h5-9H,4,10-12H2,1-3H3,(H,18,22)(H,20,23)
InChIKeyXHHPZWCPUYMGLV-UHFFFAOYSA-N
XLogP2.99
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-methyl-3-phenylbutanamide?
The IUPAC name of N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-methyl-3-phenylbutanamide (CID 71989810) is N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-methyl-3-phenylbutanamide.
What is the SMILES notation for N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-methyl-3-phenylbutanamide?
The canonical SMILES for N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-methyl-3-phenylbutanamide is CCc1n[nH]c(=S)n1CCNC(=O)CC(C)(C)c1ccccc1.
What is the InChIKey of N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-methyl-3-phenylbutanamide?
The InChIKey is XHHPZWCPUYMGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-4-14-19-20-16(23)21(14)11-10-18-15(22)12-17(2,3)13-8-6-5-7-9-13/h5-9H,4,10-12H2,1-3H3,(H,18,22)(H,20,23).
What are the key properties of N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-methyl-3-phenylbutanamide?
N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-methyl-3-phenylbutanamide has a molecular weight of 332.47 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-methyl-3-phenylbutanamide is sourced from PubChem (CID 71989810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).