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

C15H19BrN4OS — CID 42124277

IUPACN-[(4-bromophenyl)methyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)n1cnnc1SCC(=O)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C15H19BrN4OS/c1-11(2)20-10-17-18-15(20)22-9-14(21)19(3)8-12-4-6-13(16)7-5-12/h4-7,10-11H,8-9H2,1-3H3
InChIKeyWLXBDKYNZFDRDG-UHFFFAOYSA-N
MW383.32 g/mol
LogP3.37
Rot. Bonds6

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

N-[(4-bromophenyl)methyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 42124277) has the molecular formula C15H19BrN4OS and a molecular weight of 383.32 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID42124277
Molecular FormulaC15H19BrN4OS
Molecular Weight383.32 g/mol
Exact Mass382.05
IUPAC NameN-[(4-bromophenyl)methyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)n1cnnc1SCC(=O)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C15H19BrN4OS/c1-11(2)20-10-17-18-15(20)22-9-14(21)19(3)8-12-4-6-13(16)7-5-12/h4-7,10-11H,8-9H2,1-3H3
InChIKeyWLXBDKYNZFDRDG-UHFFFAOYSA-N
XLogP3.37
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 42124277) is N-[(4-bromophenyl)methyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC(C)n1cnnc1SCC(=O)N(C)Cc1ccc(Br)cc1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is WLXBDKYNZFDRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN4OS/c1-11(2)20-10-17-18-15(20)22-9-14(21)19(3)8-12-4-6-13(16)7-5-12/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of N-[(4-bromophenyl)methyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(4-bromophenyl)methyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 383.32 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 42124277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).