N-cyclohexyl-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H29N5O2S — CID 5307607

IUPACN-cyclohexyl-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)NC2CCCCC2)cc1
InChIInChI=1S/C23H29N5O2S/c1-27-14-6-9-19(27)15-21-25-26-23(28(21)18-10-12-20(30-2)13-11-18)31-16-22(29)24-17-7-4-3-5-8-17/h6,9-14,17H,3-5,7-8,15-16H2,1-2H3,(H,24,29)
InChIKeyYKHBVEZGZNNKDE-UHFFFAOYSA-N
MW439.59 g/mol
LogP3.75
Rot. Bonds8

About N-cyclohexyl-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-cyclohexyl-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 5307607) has the molecular formula C23H29N5O2S and a molecular weight of 439.59 g/mol. Its IUPAC name is N-cyclohexyl-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID5307607
Molecular FormulaC23H29N5O2S
Molecular Weight439.59 g/mol
Exact Mass439.20
IUPAC NameN-cyclohexyl-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)NC2CCCCC2)cc1
InChIInChI=1S/C23H29N5O2S/c1-27-14-6-9-19(27)15-21-25-26-23(28(21)18-10-12-20(30-2)13-11-18)31-16-22(29)24-17-7-4-3-5-8-17/h6,9-14,17H,3-5,7-8,15-16H2,1-2H3,(H,24,29)
InChIKeyYKHBVEZGZNNKDE-UHFFFAOYSA-N
XLogP3.75
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-Ethoxyphenyl)-2-((4-ET-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-YL)thio)acetamide
CID 662347
2-((4-Ethyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-YL)sulfanyl)-N-(2-methoxyphenyl)acetamide
CID 662834
N-(5-(Acetylamino)-2-methoxyphenyl)-2-((4-ethyl-5-(2-pyridinyl)-4H-1,2,4-triazol-3-YL)sulfanyl)acetamide
CID 1264902
2-((4-(4-Ethoxyphenyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-YL)thio)acetamide
CID 1418060
5-(((4-(4-methoxyphenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)thio)methyl)-3-(p-tolyl)-1,2,4-oxadiazole
CID 16013152
Acetamide, N-(4-methoxyphenyl)-2-((4-phenyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl)thio)-
CID 1023251
2-{[4-Allyl-5-(2-pyridinyl)-4H-1,2,4-triazol-3-YL]sulfanyl}-N-(2-methoxyphenyl)acetamide
CID 662828
N-(1,3-Benzodioxol-5-YL)-2-{[4-ethyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 662597
N-(5-(Acetylamino)-2-methoxyphenyl)-2-((4-ethyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-YL)sulfanyl)acetamide
CID 1264904
N-(4-Ethoxyphenyl)-2-({[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazol-4-YL]methyl}sulfanyl)acetamide
CID 4058897
N-(2-Fluorophenyl)-2-{[4-(4-methoxyphenyl)-5-[(1-methyl-1H-pyrrol-2-YL)methyl]-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 5309421
N-(2-methoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 2080127

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclohexyl-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 5307607) is N-cyclohexyl-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclohexyl-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclohexyl-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)NC2CCCCC2)cc1.
What is the InChIKey of N-cyclohexyl-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is YKHBVEZGZNNKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2S/c1-27-14-6-9-19(27)15-21-25-26-23(28(21)18-10-12-20(30-2)13-11-18)31-16-22(29)24-17-7-4-3-5-8-17/h6,9-14,17H,3-5,7-8,15-16H2,1-2H3,(H,24,29).
What are the key properties of N-cyclohexyl-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-cyclohexyl-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 439.59 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 5307607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).