N-[4-[1-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]phenyl]propanamide

C24H29N5O2S — CID 55655807

IUPACN-[4-[1-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C(C)NC(=O)CSc2nnc(-c3cccc(C)c3)n2CC)cc1
InChIInChI=1S/C24H29N5O2S/c1-5-21(30)26-20-12-10-18(11-13-20)17(4)25-22(31)15-32-24-28-27-23(29(24)6-2)19-9-7-8-16(3)14-19/h7-14,17H,5-6,15H2,1-4H3,(H,25,31)(H,26,30)
InChIKeyXDYCOGVDQJRFAC-UHFFFAOYSA-N
MW451.60 g/mol
LogP4.59
Rot. Bonds9

About N-[4-[1-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]phenyl]propanamide

N-[4-[1-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]phenyl]propanamide (PubChem CID 55655807) has the molecular formula C24H29N5O2S and a molecular weight of 451.60 g/mol. Its IUPAC name is N-[4-[1-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[1-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]phenyl]propanamide
PubChem CID55655807
Molecular FormulaC24H29N5O2S
Molecular Weight451.60 g/mol
Exact Mass451.20
IUPAC NameN-[4-[1-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C(C)NC(=O)CSc2nnc(-c3cccc(C)c3)n2CC)cc1
InChIInChI=1S/C24H29N5O2S/c1-5-21(30)26-20-12-10-18(11-13-20)17(4)25-22(31)15-32-24-28-27-23(29(24)6-2)19-9-7-8-16(3)14-19/h7-14,17H,5-6,15H2,1-4H3,(H,25,31)(H,26,30)
InChIKeyXDYCOGVDQJRFAC-UHFFFAOYSA-N
XLogP4.59
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.60
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[1-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]phenyl]propanamide with MolForge

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Related Compounds

methyl N-[4-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]carbamate
CID 55804829
2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 7528566
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 134041283
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-methoxy-5-methylphenyl)ethyl]acetamide
CID 134041141
N-[1-(2,4-difluorophenyl)ethyl]-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55319375
N-(3,5-dichlorophenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040423
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 2044735
N-(3-chloro-4-methylphenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27444425
N-[4-[2-(dimethylamino)ethyl]phenyl]-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 56500176
2-[[5-(3-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 21371162
2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 112781972
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7625310

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]phenyl]propanamide?
The IUPAC name of N-[4-[1-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]phenyl]propanamide (CID 55655807) is N-[4-[1-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]phenyl]propanamide.
What is the SMILES notation for N-[4-[1-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]phenyl]propanamide?
The canonical SMILES for N-[4-[1-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]phenyl]propanamide is CCC(=O)Nc1ccc(C(C)NC(=O)CSc2nnc(-c3cccc(C)c3)n2CC)cc1.
What is the InChIKey of N-[4-[1-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]phenyl]propanamide?
The InChIKey is XDYCOGVDQJRFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2S/c1-5-21(30)26-20-12-10-18(11-13-20)17(4)25-22(31)15-32-24-28-27-23(29(24)6-2)19-9-7-8-16(3)14-19/h7-14,17H,5-6,15H2,1-4H3,(H,25,31)(H,26,30).
What are the key properties of N-[4-[1-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]phenyl]propanamide?
N-[4-[1-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]phenyl]propanamide has a molecular weight of 451.60 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]phenyl]propanamide is sourced from PubChem (CID 55655807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).