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

C23H29N5OS — CID 3245331

IUPACN-cyclohexyl-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)NC2CCCCC2)cc1
InChIInChI=1S/C23H29N5OS/c1-17-10-12-19(13-11-17)28-21(15-20-9-6-14-27(20)2)25-26-23(28)30-16-22(29)24-18-7-4-3-5-8-18/h6,9-14,18H,3-5,7-8,15-16H2,1-2H3,(H,24,29)
InChIKeyWATRVQSUFCFTLZ-UHFFFAOYSA-N
MW423.59 g/mol
LogP4.05
Rot. Bonds7

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

N-cyclohexyl-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3245331) has the molecular formula C23H29N5OS and a molecular weight of 423.59 g/mol. Its IUPAC name is N-cyclohexyl-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3245331
Molecular FormulaC23H29N5OS
Molecular Weight423.59 g/mol
Exact Mass423.21
IUPAC NameN-cyclohexyl-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)NC2CCCCC2)cc1
InChIInChI=1S/C23H29N5OS/c1-17-10-12-19(13-11-17)28-21(15-20-9-6-14-27(20)2)25-26-23(28)30-16-22(29)24-18-7-4-3-5-8-18/h6,9-14,18H,3-5,7-8,15-16H2,1-2H3,(H,24,29)
InChIKeyWATRVQSUFCFTLZ-UHFFFAOYSA-N
XLogP4.05
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.59
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclohexyl-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3245331) is N-cyclohexyl-2-[[4-(4-methylphenyl)-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-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclohexyl-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)NC2CCCCC2)cc1.
What is the InChIKey of N-cyclohexyl-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is WATRVQSUFCFTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5OS/c1-17-10-12-19(13-11-17)28-21(15-20-9-6-14-27(20)2)25-26-23(28)30-16-22(29)24-18-7-4-3-5-8-18/h6,9-14,18H,3-5,7-8,15-16H2,1-2H3,(H,24,29).
What are the key properties of N-cyclohexyl-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-cyclohexyl-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 423.59 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3245331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).