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

C23H28N4O3S2 — CID 24527268

IUPACN-[2-[4-[2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]methanesulfonamide
SMILESCCCn1c(SCC(=O)c2ccc(CCNS(C)(=O)=O)cc2)nnc1-c1cccc(C)c1
InChIInChI=1S/C23H28N4O3S2/c1-4-14-27-22(20-7-5-6-17(2)15-20)25-26-23(27)31-16-21(28)19-10-8-18(9-11-19)12-13-24-32(3,29)30/h5-11,15,24H,4,12-14,16H2,1-3H3
InChIKeyDQIUMRSRALKRBG-UHFFFAOYSA-N
MW472.64 g/mol
LogP3.73
Rot. Bonds11

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

N-[2-[4-[2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]methanesulfonamide (PubChem CID 24527268) has the molecular formula C23H28N4O3S2 and a molecular weight of 472.64 g/mol. Its IUPAC name is N-[2-[4-[2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]methanesulfonamide
PubChem CID24527268
Molecular FormulaC23H28N4O3S2
Molecular Weight472.64 g/mol
Exact Mass472.16
IUPAC NameN-[2-[4-[2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]methanesulfonamide
SMILESCCCn1c(SCC(=O)c2ccc(CCNS(C)(=O)=O)cc2)nnc1-c1cccc(C)c1
InChIInChI=1S/C23H28N4O3S2/c1-4-14-27-22(20-7-5-6-17(2)15-20)25-26-23(27)31-16-21(28)19-10-8-18(9-11-19)12-13-24-32(3,29)30/h5-11,15,24H,4,12-14,16H2,1-3H3
InChIKeyDQIUMRSRALKRBG-UHFFFAOYSA-N
XLogP3.73
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.64
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 18077426
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 2985195
3-(3-methylphenyl)-5-(2-methylsulfonylethylsulfanyl)-4-propyl-1,2,4-triazole
CID 78778174
3-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46691012
2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 51141954
N-(2,6-dichlorophenyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18207852
N-(2,3-dimethylphenyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7528499
2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 7528566
N-[2-[4-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]phenyl]ethyl]methanesulfonamide
CID 24527911
N-[2-[4-[2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]methanesulfonamide
CID 24527384
(2R)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7528431
1-(4-bromophenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1021740

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[4-[2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]methanesulfonamide (CID 24527268) is N-[2-[4-[2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[4-[2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[4-[2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]methanesulfonamide is CCCn1c(SCC(=O)c2ccc(CCNS(C)(=O)=O)cc2)nnc1-c1cccc(C)c1.
What is the InChIKey of N-[2-[4-[2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]methanesulfonamide?
The InChIKey is DQIUMRSRALKRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S2/c1-4-14-27-22(20-7-5-6-17(2)15-20)25-26-23(27)31-16-21(28)19-10-8-18(9-11-19)12-13-24-32(3,29)30/h5-11,15,24H,4,12-14,16H2,1-3H3.
What are the key properties of N-[2-[4-[2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]methanesulfonamide?
N-[2-[4-[2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]methanesulfonamide has a molecular weight of 472.64 g/mol, XLogP of 3.73, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]methanesulfonamide is sourced from PubChem (CID 24527268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).