4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)butanamide

C25H31N5O3S — CID 42734352

IUPAC4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)butanamide
SMILESCOc1ccccc1-n1c(SCCCC(=O)NCCN2CCOCC2)nnc1-c1ccccc1
InChIInChI=1S/C25H31N5O3S/c1-32-22-11-6-5-10-21(22)30-24(20-8-3-2-4-9-20)27-28-25(30)34-19-7-12-23(31)26-13-14-29-15-17-33-18-16-29/h2-6,8-11H,7,12-19H2,1H3,(H,26,31)
InChIKeyYXWCKYHTBCYHHC-UHFFFAOYSA-N
MW481.62 g/mol
LogP3.26
Rot. Bonds11

About 4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)butanamide

4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)butanamide (PubChem CID 42734352) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is 4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)butanamide.

Molecular Properties

Compound Name4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)butanamide
PubChem CID42734352
Molecular FormulaC25H31N5O3S
Molecular Weight481.62 g/mol
Exact Mass481.21
IUPAC Name4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)butanamide
SMILESCOc1ccccc1-n1c(SCCCC(=O)NCCN2CCOCC2)nnc1-c1ccccc1
InChIInChI=1S/C25H31N5O3S/c1-32-22-11-6-5-10-21(22)30-24(20-8-3-2-4-9-20)27-28-25(30)34-19-7-12-23(31)26-13-14-29-15-17-33-18-16-29/h2-6,8-11H,7,12-19H2,1H3,(H,26,31)
InChIKeyYXWCKYHTBCYHHC-UHFFFAOYSA-N
XLogP3.26
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)butanamide with MolForge

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Related Compounds

N-butan-2-yl-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 42734340
4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-morpholin-4-ylpropyl)butanamide
CID 42741736
4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide
CID 3950732
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 42734355
N-(2-morpholin-4-ylethyl)-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 42741449
N-(furan-2-ylmethyl)-3-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 11719024
2-[[4-(2-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 42734491
2-[[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 23943298
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 3976453
4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide
CID 42731014
1-[4-(2-methoxybenzoyl)-3-methylpiperazin-1-yl]-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 3446534
2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
CID 3978495

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)butanamide?
The IUPAC name of 4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)butanamide (CID 42734352) is 4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)butanamide.
What is the SMILES notation for 4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)butanamide?
The canonical SMILES for 4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)butanamide is COc1ccccc1-n1c(SCCCC(=O)NCCN2CCOCC2)nnc1-c1ccccc1.
What is the InChIKey of 4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)butanamide?
The InChIKey is YXWCKYHTBCYHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3S/c1-32-22-11-6-5-10-21(22)30-24(20-8-3-2-4-9-20)27-28-25(30)34-19-7-12-23(31)26-13-14-29-15-17-33-18-16-29/h2-6,8-11H,7,12-19H2,1H3,(H,26,31).
What are the key properties of 4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)butanamide?
4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)butanamide has a molecular weight of 481.62 g/mol, XLogP of 3.26, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)butanamide is sourced from PubChem (CID 42734352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).