2-[[5-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide

C25H26N4O3S — CID 3690576

IUPAC2-[[5-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
SMILESCOCCn1c(SCC(=O)NCCc2ccccc2)nnc1-c1cc2ccccc2cc1O
InChIInChI=1S/C25H26N4O3S/c1-32-14-13-29-24(21-15-19-9-5-6-10-20(19)16-22(21)30)27-28-25(29)33-17-23(31)26-12-11-18-7-3-2-4-8-18/h2-10,15-16,30H,11-14,17H2,1H3,(H,26,31)
InChIKeyRZASQPKHUJZGJC-UHFFFAOYSA-N
MW462.58 g/mol
LogP3.90
Rot. Bonds10

About 2-[[5-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide

2-[[5-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide (PubChem CID 3690576) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is 2-[[5-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[[5-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
PubChem CID3690576
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC Name2-[[5-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
SMILESCOCCn1c(SCC(=O)NCCc2ccccc2)nnc1-c1cc2ccccc2cc1O
InChIInChI=1S/C25H26N4O3S/c1-32-14-13-29-24(21-15-19-9-5-6-10-20(19)16-22(21)30)27-28-25(29)33-17-23(31)26-12-11-18-7-3-2-4-8-18/h2-10,15-16,30H,11-14,17H2,1H3,(H,26,31)
InChIKeyRZASQPKHUJZGJC-UHFFFAOYSA-N
XLogP3.90
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(furan-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 653311
2-[[4-(furan-2-ylmethyl)-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 1150407
2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 7146344
N-[2-(4-fluorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16508423
2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 33018585
2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
CID 29156008
2-[[5-(2-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 17379549
2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 17262434
2-[[4-(2-methoxyethyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 126205131
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24593246
2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)acetamide
CID 2585994
2-[[5-(5-bromo-2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 137058737

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[[5-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide (CID 3690576) is 2-[[5-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[[5-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[[5-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide is COCCn1c(SCC(=O)NCCc2ccccc2)nnc1-c1cc2ccccc2cc1O.
What is the InChIKey of 2-[[5-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The InChIKey is RZASQPKHUJZGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-32-14-13-29-24(21-15-19-9-5-6-10-20(19)16-22(21)30)27-28-25(29)33-17-23(31)26-12-11-18-7-3-2-4-8-18/h2-10,15-16,30H,11-14,17H2,1H3,(H,26,31).
What are the key properties of 2-[[5-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
2-[[5-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide has a molecular weight of 462.58 g/mol, XLogP of 3.90, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 3690576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).