N-[2-(diethylamino)-3-phenylpropyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

C25H33N5OS — CID 46413877

IUPACN-[2-(diethylamino)-3-phenylpropyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCCN(CC)C(CNC(=O)CCn1c(-c2cccc(C)c2)n[nH]c1=S)Cc1ccccc1
InChIInChI=1S/C25H33N5OS/c1-4-29(5-2)22(17-20-11-7-6-8-12-20)18-26-23(31)14-15-30-24(27-28-25(30)32)21-13-9-10-19(3)16-21/h6-13,16,22H,4-5,14-15,17-18H2,1-3H3,(H,26,31)(H,28,32)
InChIKeyLKYFNLZTYWUCLU-UHFFFAOYSA-N
MW451.64 g/mol
LogP4.38
Rot. Bonds11

About N-[2-(diethylamino)-3-phenylpropyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

N-[2-(diethylamino)-3-phenylpropyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (PubChem CID 46413877) has the molecular formula C25H33N5OS and a molecular weight of 451.64 g/mol. Its IUPAC name is N-[2-(diethylamino)-3-phenylpropyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound NameN-[2-(diethylamino)-3-phenylpropyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
PubChem CID46413877
Molecular FormulaC25H33N5OS
Molecular Weight451.64 g/mol
Exact Mass451.24
IUPAC NameN-[2-(diethylamino)-3-phenylpropyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCCN(CC)C(CNC(=O)CCn1c(-c2cccc(C)c2)n[nH]c1=S)Cc1ccccc1
InChIInChI=1S/C25H33N5OS/c1-4-29(5-2)22(17-20-11-7-6-8-12-20)18-26-23(31)14-15-30-24(27-28-25(30)32)21-13-9-10-19(3)16-21/h6-13,16,22H,4-5,14-15,17-18H2,1-3H3,(H,26,31)(H,28,32)
InChIKeyLKYFNLZTYWUCLU-UHFFFAOYSA-N
XLogP4.38
TPSA65.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.64
LogP ≤ 54.38
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-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 46522599
N-(3-hydroxypropyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 78854915
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-propan-2-ylpropanamide
CID 27648229
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 24538457
N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]benzohydrazide
CID 51274662
N-(4-ethylphenyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 17394622
N-[(3-methyloxetan-3-yl)methyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 99122946
N-(7-methyloctyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 36922439
N-ethyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide
CID 51205487
1-(4-benzylpiperazin-1-yl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one
CID 27671401
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 35008677
N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 24554261

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)-3-phenylpropyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of N-[2-(diethylamino)-3-phenylpropyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (CID 46413877) is N-[2-(diethylamino)-3-phenylpropyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for N-[2-(diethylamino)-3-phenylpropyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for N-[2-(diethylamino)-3-phenylpropyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is CCN(CC)C(CNC(=O)CCn1c(-c2cccc(C)c2)n[nH]c1=S)Cc1ccccc1.
What is the InChIKey of N-[2-(diethylamino)-3-phenylpropyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The InChIKey is LKYFNLZTYWUCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5OS/c1-4-29(5-2)22(17-20-11-7-6-8-12-20)18-26-23(31)14-15-30-24(27-28-25(30)32)21-13-9-10-19(3)16-21/h6-13,16,22H,4-5,14-15,17-18H2,1-3H3,(H,26,31)(H,28,32).
What are the key properties of N-[2-(diethylamino)-3-phenylpropyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
N-[2-(diethylamino)-3-phenylpropyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide has a molecular weight of 451.64 g/mol, XLogP of 4.38, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)-3-phenylpropyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 46413877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).