N-benzyl-2-[[4-ethyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H25N5OS — CID 1094857

IUPACN-benzyl-2-[[4-ethyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(Cc2c(C)[nH]c3ccccc23)nnc1SCC(=O)NCc1ccccc1
InChIInChI=1S/C23H25N5OS/c1-3-28-21(13-19-16(2)25-20-12-8-7-11-18(19)20)26-27-23(28)30-15-22(29)24-14-17-9-5-4-6-10-17/h4-12,25H,3,13-15H2,1-2H3,(H,24,29)
InChIKeyRRROICAHRPNCQW-UHFFFAOYSA-N
MW419.55 g/mol
LogP4.09
Rot. Bonds8

About N-benzyl-2-[[4-ethyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-benzyl-2-[[4-ethyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1094857) has the molecular formula C23H25N5OS and a molecular weight of 419.55 g/mol. Its IUPAC name is N-benzyl-2-[[4-ethyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[4-ethyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1094857
Molecular FormulaC23H25N5OS
Molecular Weight419.55 g/mol
Exact Mass419.18
IUPAC NameN-benzyl-2-[[4-ethyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(Cc2c(C)[nH]c3ccccc23)nnc1SCC(=O)NCc1ccccc1
InChIInChI=1S/C23H25N5OS/c1-3-28-21(13-19-16(2)25-20-12-8-7-11-18(19)20)26-27-23(28)30-15-22(29)24-14-17-9-5-4-6-10-17/h4-12,25H,3,13-15H2,1-2H3,(H,24,29)
InChIKeyRRROICAHRPNCQW-UHFFFAOYSA-N
XLogP4.09
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[4-ethyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[4-ethyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1094857) is N-benzyl-2-[[4-ethyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[4-ethyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[4-ethyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(Cc2c(C)[nH]c3ccccc23)nnc1SCC(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[[4-ethyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is RRROICAHRPNCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5OS/c1-3-28-21(13-19-16(2)25-20-12-8-7-11-18(19)20)26-27-23(28)30-15-22(29)24-14-17-9-5-4-6-10-17/h4-12,25H,3,13-15H2,1-2H3,(H,24,29).
What are the key properties of N-benzyl-2-[[4-ethyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-benzyl-2-[[4-ethyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 419.55 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[4-ethyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1094857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).