3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(2-morpholin-4-ylethyl)phenyl]propanamide

C24H29N5O2S — CID 55976240

IUPAC3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(2-morpholin-4-ylethyl)phenyl]propanamide
SMILESCc1cccc(-c2n[nH]c(=S)n2CCC(=O)Nc2ccc(CCN3CCOCC3)cc2)c1
InChIInChI=1S/C24H29N5O2S/c1-18-3-2-4-20(17-18)23-26-27-24(32)29(23)12-10-22(30)25-21-7-5-19(6-8-21)9-11-28-13-15-31-16-14-28/h2-8,17H,9-16H2,1H3,(H,25,30)(H,27,32)
InChIKeyWPBAEBNRJGQXLM-UHFFFAOYSA-N
MW451.60 g/mol
LogP3.82
Rot. Bonds8

About 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(2-morpholin-4-ylethyl)phenyl]propanamide

3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(2-morpholin-4-ylethyl)phenyl]propanamide (PubChem CID 55976240) has the molecular formula C24H29N5O2S and a molecular weight of 451.60 g/mol. Its IUPAC name is 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(2-morpholin-4-ylethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(2-morpholin-4-ylethyl)phenyl]propanamide
PubChem CID55976240
Molecular FormulaC24H29N5O2S
Molecular Weight451.60 g/mol
Exact Mass451.20
IUPAC Name3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(2-morpholin-4-ylethyl)phenyl]propanamide
SMILESCc1cccc(-c2n[nH]c(=S)n2CCC(=O)Nc2ccc(CCN3CCOCC3)cc2)c1
InChIInChI=1S/C24H29N5O2S/c1-18-3-2-4-20(17-18)23-26-27-24(32)29(23)12-10-22(30)25-21-7-5-19(6-8-21)9-11-28-13-15-31-16-14-28/h2-8,17H,9-16H2,1H3,(H,25,30)(H,27,32)
InChIKeyWPBAEBNRJGQXLM-UHFFFAOYSA-N
XLogP3.82
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.60
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethylphenyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 17394622
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N-(4-cyclopentylsulfanylphenyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
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N-(1H-indazol-5-yl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55523782
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CID 60515772
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(3-piperidin-1-ylsulfonylphenyl)propanamide
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3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-propan-2-ylpropanamide
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N-[(3-methyloxetan-3-yl)methyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 99122946
N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 43045084

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(2-morpholin-4-ylethyl)phenyl]propanamide?
The IUPAC name of 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(2-morpholin-4-ylethyl)phenyl]propanamide (CID 55976240) is 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(2-morpholin-4-ylethyl)phenyl]propanamide.
What is the SMILES notation for 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(2-morpholin-4-ylethyl)phenyl]propanamide?
The canonical SMILES for 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(2-morpholin-4-ylethyl)phenyl]propanamide is Cc1cccc(-c2n[nH]c(=S)n2CCC(=O)Nc2ccc(CCN3CCOCC3)cc2)c1.
What is the InChIKey of 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(2-morpholin-4-ylethyl)phenyl]propanamide?
The InChIKey is WPBAEBNRJGQXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2S/c1-18-3-2-4-20(17-18)23-26-27-24(32)29(23)12-10-22(30)25-21-7-5-19(6-8-21)9-11-28-13-15-31-16-14-28/h2-8,17H,9-16H2,1H3,(H,25,30)(H,27,32).
What are the key properties of 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(2-morpholin-4-ylethyl)phenyl]propanamide?
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(2-morpholin-4-ylethyl)phenyl]propanamide has a molecular weight of 451.60 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(2-morpholin-4-ylethyl)phenyl]propanamide is sourced from PubChem (CID 55976240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).