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

C22H28N4O2S — CID 649430

IUPAC2-[[4-ethyl-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
SMILESCCn1c(SCC(=O)N(C(C)C)C(C)C)nnc1-c1cc2ccccc2cc1O
InChIInChI=1S/C22H28N4O2S/c1-6-25-21(18-11-16-9-7-8-10-17(16)12-19(18)27)23-24-22(25)29-13-20(28)26(14(2)3)15(4)5/h7-12,14-15,27H,6,13H2,1-5H3
InChIKeyBPWWRYZRCLWZRU-UHFFFAOYSA-N
MW412.56 g/mol
LogP4.56
Rot. Bonds7

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

2-[[4-ethyl-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide (PubChem CID 649430) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
PubChem CID649430
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name2-[[4-ethyl-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
SMILESCCn1c(SCC(=O)N(C(C)C)C(C)C)nnc1-c1cc2ccccc2cc1O
InChIInChI=1S/C22H28N4O2S/c1-6-25-21(18-11-16-9-7-8-10-17(16)12-19(18)27)23-24-22(25)29-13-20(28)26(14(2)3)15(4)5/h7-12,14-15,27H,6,13H2,1-5H3
InChIKeyBPWWRYZRCLWZRU-UHFFFAOYSA-N
XLogP4.56
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[5-(3-Hydroxy-naphthalen-2-yl)-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N,N-diisopropyl-acetamide
CID 656363
N-benzyl-2-((4-ethyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetamide
CID 1253378
2-{[4-allyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]thio}-N-benzylacetamide
CID 2208276
2-[5-(3-Hydroxy-naphthalen-2-yl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-1-[4-(4-methoxy-phenyl)-piperazin-1-yl]-ethanone
CID 650128
N-cyclohexyl-2-{[5-(2-hydroxyphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 135547365
2-((4-allyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(tert-butyl)acetamide
CID 894609
3-(6-Methyl-5,6-dihydro[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)-2-naphthol
CID 2974397

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide?
The IUPAC name of 2-[[4-ethyl-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide (CID 649430) is 2-[[4-ethyl-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide?
The canonical SMILES for 2-[[4-ethyl-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide is CCn1c(SCC(=O)N(C(C)C)C(C)C)nnc1-c1cc2ccccc2cc1O.
What is the InChIKey of 2-[[4-ethyl-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide?
The InChIKey is BPWWRYZRCLWZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-6-25-21(18-11-16-9-7-8-10-17(16)12-19(18)27)23-24-22(25)29-13-20(28)26(14(2)3)15(4)5/h7-12,14-15,27H,6,13H2,1-5H3.
What are the key properties of 2-[[4-ethyl-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide?
2-[[4-ethyl-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide has a molecular weight of 412.56 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide is sourced from PubChem (CID 649430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).