N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide

C22H26N6O2S — CID 60513560

IUPACN-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
SMILESCCCc1n[nH]c(=S)n1CC(=O)NC(C)c1ccc(NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C22H26N6O2S/c1-3-7-19-26-27-22(31)28(19)14-20(29)23-15(2)16-10-12-18(13-11-16)25-21(30)24-17-8-5-4-6-9-17/h4-6,8-13,15H,3,7,14H2,1-2H3,(H,23,29)(H,27,31)(H2,24,25,30)
InChIKeyUJXPQBVXDNFZDB-UHFFFAOYSA-N
MW438.56 g/mol
LogP4.41
Rot. Bonds8

About N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide

N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (PubChem CID 60513560) has the molecular formula C22H26N6O2S and a molecular weight of 438.56 g/mol. Its IUPAC name is N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
PubChem CID60513560
Molecular FormulaC22H26N6O2S
Molecular Weight438.56 g/mol
Exact Mass438.18
IUPAC NameN-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
SMILESCCCc1n[nH]c(=S)n1CC(=O)NC(C)c1ccc(NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C22H26N6O2S/c1-3-7-19-26-27-22(31)28(19)14-20(29)23-15(2)16-10-12-18(13-11-16)25-21(30)24-17-8-5-4-6-9-17/h4-6,8-13,15H,3,7,14H2,1-2H3,(H,23,29)(H,27,31)(H2,24,25,30)
InChIKeyUJXPQBVXDNFZDB-UHFFFAOYSA-N
XLogP4.41
TPSA103.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-phenoxyphenyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 33238549
N-(1,2-diphenylethyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 46564504
N-(4-iodophenyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 29404507
N-[2-(dimethylamino)-2-phenylethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 51250905
N-(3,3-dimethylbutan-2-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 91642666
N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]-5-propyl-1H-pyrazole-3-carboxamide
CID 55962372
N-methyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 30789657
N-(4-propan-2-yl-1,3-thiazol-2-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 18130035
N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 18230089
N-[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 98557345
N-[(1R)-2,2-dimethyl-1-thiophen-2-ylpropyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 98557343
2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetic acid
CID 4962445

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The IUPAC name of N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (CID 60513560) is N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is CCCc1n[nH]c(=S)n1CC(=O)NC(C)c1ccc(NC(=O)Nc2ccccc2)cc1.
What is the InChIKey of N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The InChIKey is UJXPQBVXDNFZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2S/c1-3-7-19-26-27-22(31)28(19)14-20(29)23-15(2)16-10-12-18(13-11-16)25-21(30)24-17-8-5-4-6-9-17/h4-6,8-13,15H,3,7,14H2,1-2H3,(H,23,29)(H,27,31)(H2,24,25,30).
What are the key properties of N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide has a molecular weight of 438.56 g/mol, XLogP of 4.41, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 60513560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).