5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-morpholin-4-ylpropyl)pentanamide

C27H35N5O2S — CID 42741883

IUPAC5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-morpholin-4-ylpropyl)pentanamide
SMILESO=C(CCCCSc1nnc(Cc2ccccc2)n1-c1ccccc1)NCCCN1CCOCC1
InChIInChI=1S/C27H35N5O2S/c33-26(28-15-9-16-31-17-19-34-20-18-31)14-7-8-21-35-27-30-29-25(22-23-10-3-1-4-11-23)32(27)24-12-5-2-6-13-24/h1-6,10-13H,7-9,14-22H2,(H,28,33)
InChIKeyFIXBITBDLYKNMF-UHFFFAOYSA-N
MW493.68 g/mol
LogP3.96
Rot. Bonds13

About 5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-morpholin-4-ylpropyl)pentanamide

5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-morpholin-4-ylpropyl)pentanamide (PubChem CID 42741883) has the molecular formula C27H35N5O2S and a molecular weight of 493.68 g/mol. Its IUPAC name is 5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-morpholin-4-ylpropyl)pentanamide.

Molecular Properties

Compound Name5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-morpholin-4-ylpropyl)pentanamide
PubChem CID42741883
Molecular FormulaC27H35N5O2S
Molecular Weight493.68 g/mol
Exact Mass493.25
IUPAC Name5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-morpholin-4-ylpropyl)pentanamide
SMILESO=C(CCCCSc1nnc(Cc2ccccc2)n1-c1ccccc1)NCCCN1CCOCC1
InChIInChI=1S/C27H35N5O2S/c33-26(28-15-9-16-31-17-19-34-20-18-31)14-7-8-21-35-27-30-29-25(22-23-10-3-1-4-11-23)32(27)24-12-5-2-6-13-24/h1-6,10-13H,7-9,14-22H2,(H,28,33)
InChIKeyFIXBITBDLYKNMF-UHFFFAOYSA-N
XLogP3.96
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.68
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-pyrrolidin-1-ylethyl)butanamide
CID 42741909
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide
CID 4040669
N-(2-morpholin-4-ylethyl)-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 42741449
4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-morpholin-4-ylpropyl)butanamide
CID 42741736
5-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylpentanamide
CID 42730810
5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylpentanamide
CID 4693023
4-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylbutanamide
CID 42734479
5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)pentan-1-one
CID 42741872
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-hexylacetamide
CID 42741850
ethyl 4-[4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]piperazine-1-carboxylate
CID 42741916
3-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 2978633
4-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide
CID 42736302

Frequently Asked Questions

What is the IUPAC name of 5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-morpholin-4-ylpropyl)pentanamide?
The IUPAC name of 5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-morpholin-4-ylpropyl)pentanamide (CID 42741883) is 5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-morpholin-4-ylpropyl)pentanamide.
What is the SMILES notation for 5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-morpholin-4-ylpropyl)pentanamide?
The canonical SMILES for 5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-morpholin-4-ylpropyl)pentanamide is O=C(CCCCSc1nnc(Cc2ccccc2)n1-c1ccccc1)NCCCN1CCOCC1.
What is the InChIKey of 5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-morpholin-4-ylpropyl)pentanamide?
The InChIKey is FIXBITBDLYKNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O2S/c33-26(28-15-9-16-31-17-19-34-20-18-31)14-7-8-21-35-27-30-29-25(22-23-10-3-1-4-11-23)32(27)24-12-5-2-6-13-24/h1-6,10-13H,7-9,14-22H2,(H,28,33).
What are the key properties of 5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-morpholin-4-ylpropyl)pentanamide?
5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-morpholin-4-ylpropyl)pentanamide has a molecular weight of 493.68 g/mol, XLogP of 3.96, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-morpholin-4-ylpropyl)pentanamide is sourced from PubChem (CID 42741883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).