N-[(2-bromophenyl)methyl]-N-methyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C20H22BrN5OS — CID 31457831

IUPACN-[(2-bromophenyl)methyl]-N-methyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)N(C)Cc2ccccc2Br)nnc1-c1ccncc1
InChIInChI=1S/C20H22BrN5OS/c1-3-12-26-19(15-8-10-22-11-9-15)23-24-20(26)28-14-18(27)25(2)13-16-6-4-5-7-17(16)21/h4-11H,3,12-14H2,1-2H3
InChIKeyUGZUGWNLPYBEFK-UHFFFAOYSA-N
MW460.40 g/mol
LogP4.26
Rot. Bonds8

About N-[(2-bromophenyl)methyl]-N-methyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[(2-bromophenyl)methyl]-N-methyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 31457831) has the molecular formula C20H22BrN5OS and a molecular weight of 460.40 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-N-methyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-N-methyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID31457831
Molecular FormulaC20H22BrN5OS
Molecular Weight460.40 g/mol
Exact Mass459.07
IUPAC NameN-[(2-bromophenyl)methyl]-N-methyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)N(C)Cc2ccccc2Br)nnc1-c1ccncc1
InChIInChI=1S/C20H22BrN5OS/c1-3-12-26-19(15-8-10-22-11-9-15)23-24-20(26)28-14-18(27)25(2)13-16-6-4-5-7-17(16)21/h4-11H,3,12-14H2,1-2H3
InChIKeyUGZUGWNLPYBEFK-UHFFFAOYSA-N
XLogP4.26
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-[(2-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 51173024
N-methyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7681843
N-cyclopropyl-N-(4-methylcyclohexyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 78866077
N-[(2-chlorophenyl)methyl]-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7363071
2-[[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-methylacetamide
CID 8883473
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-bromophenyl)methyl]-N-methylacetamide
CID 30475733
4-[5-(2-chloroprop-2-enylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]pyridine
CID 78790554
2-[[2-[[4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-methylacetamide
CID 8578689
N-methyl-N-[(4-methylphenyl)methyl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7895269
N-butyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40633093
4-[5-(2-ethoxyethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]pyridine
CID 78790685
N-(4-methylphenyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1081416

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-N-methyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(2-bromophenyl)methyl]-N-methyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 31457831) is N-[(2-bromophenyl)methyl]-N-methyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-N-methyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(2-bromophenyl)methyl]-N-methyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCn1c(SCC(=O)N(C)Cc2ccccc2Br)nnc1-c1ccncc1.
What is the InChIKey of N-[(2-bromophenyl)methyl]-N-methyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is UGZUGWNLPYBEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN5OS/c1-3-12-26-19(15-8-10-22-11-9-15)23-24-20(26)28-14-18(27)25(2)13-16-6-4-5-7-17(16)21/h4-11H,3,12-14H2,1-2H3.
What are the key properties of N-[(2-bromophenyl)methyl]-N-methyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(2-bromophenyl)methyl]-N-methyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 460.40 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-N-methyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 31457831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).