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

C23H30N4O3S — CID 656363

IUPAC2-[[5-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
SMILESCOCCn1c(SCC(=O)N(C(C)C)C(C)C)nnc1-c1cc2ccccc2cc1O
InChIInChI=1S/C23H30N4O3S/c1-15(2)27(16(3)4)21(29)14-31-23-25-24-22(26(23)10-11-30-5)19-12-17-8-6-7-9-18(17)13-20(19)28/h6-9,12-13,15-16,28H,10-11,14H2,1-5H3
InChIKeySWVYLRRYUDWUCX-UHFFFAOYSA-N
MW442.59 g/mol
LogP4.19
Rot. Bonds9

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

2-[[5-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide (PubChem CID 656363) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is 2-[[5-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
PubChem CID656363
Molecular FormulaC23H30N4O3S
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC Name2-[[5-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
SMILESCOCCn1c(SCC(=O)N(C(C)C)C(C)C)nnc1-c1cc2ccccc2cc1O
InChIInChI=1S/C23H30N4O3S/c1-15(2)27(16(3)4)21(29)14-31-23-25-24-22(26(23)10-11-30-5)19-12-17-8-6-7-9-18(17)13-20(19)28/h6-9,12-13,15-16,28H,10-11,14H2,1-5H3
InChIKeySWVYLRRYUDWUCX-UHFFFAOYSA-N
XLogP4.19
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-Ethyl-5-(3-hydroxy-naphthalen-2-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N,N-diisopropyl-acetamide
CID 649430
N,N-diethyl-2-[[4-ethyl-5-(3-oxo-2-naphthalenylidene)-1H-1,2,4-triazol-3-yl]thio]acetamide
CID 645573
2-[4-Ethyl-5-(3-hydroxy-naphthalen-2-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 646278
N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-2-[5-(3-hydroxy-naphthalen-2-yl)-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 647030
2-[5-(3-Hydroxy-naphthalen-2-yl)-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(5-methyl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 649665
3-[4-methyl-3-(methylthio)-1H-1,2,4-triazol-5-ylidene]-2-naphthalenone
CID 651108
2-[4-Furan-2-ylmethyl-5-(3-hydroxy-naphthalen-2-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N,N-diisopropyl-acetamide
CID 648718
3-(6-Methyl-5,6-dihydro[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)-2-naphthol
CID 2974397
(3Z)-3-[3-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-ylidene]naphthalen-2-one
CID 3177779
2-{[4-Ethyl-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}-N'-[(E)-(2-hydroxy-1-naphthyl)methylidene]acetohydrazide
CID 135628844
2-{[4-benzyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N,N-dimethylacetamide
CID 992657
N-(2-Fluorophenyl)-2-{[5-(3-hydroxynaphthalen-2-YL)-4-(2-methoxyethyl)-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 3177802

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,N-di(propan-2-yl)acetamide?
The IUPAC name of 2-[[5-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide (CID 656363) is 2-[[5-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide.
What is the SMILES notation for 2-[[5-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide?
The canonical SMILES for 2-[[5-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide is COCCn1c(SCC(=O)N(C(C)C)C(C)C)nnc1-c1cc2ccccc2cc1O.
What is the InChIKey of 2-[[5-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide?
The InChIKey is SWVYLRRYUDWUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3S/c1-15(2)27(16(3)4)21(29)14-31-23-25-24-22(26(23)10-11-30-5)19-12-17-8-6-7-9-18(17)13-20(19)28/h6-9,12-13,15-16,28H,10-11,14H2,1-5H3.
What are the key properties of 2-[[5-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide?
2-[[5-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide has a molecular weight of 442.59 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 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,N-di(propan-2-yl)acetamide is sourced from PubChem (CID 656363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).