N-benzyl-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

C19H19ClN4OS — CID 7690545

IUPACN-benzyl-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)CSc1nnc(-c2ccccc2Cl)n1C
InChIInChI=1S/C19H19ClN4OS/c1-23(12-14-8-4-3-5-9-14)17(25)13-26-19-22-21-18(24(19)2)15-10-6-7-11-16(15)20/h3-11H,12-13H2,1-2H3
InChIKeyBIHWBKLJJDNTPF-UHFFFAOYSA-N
MW386.91 g/mol
LogP3.89
Rot. Bonds6

About N-benzyl-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

N-benzyl-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (PubChem CID 7690545) has the molecular formula C19H19ClN4OS and a molecular weight of 386.91 g/mol. Its IUPAC name is N-benzyl-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
PubChem CID7690545
Molecular FormulaC19H19ClN4OS
Molecular Weight386.91 g/mol
Exact Mass386.10
IUPAC NameN-benzyl-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)CSc1nnc(-c2ccccc2Cl)n1C
InChIInChI=1S/C19H19ClN4OS/c1-23(12-14-8-4-3-5-9-14)17(25)13-26-19-22-21-18(24(19)2)15-10-6-7-11-16(15)20/h3-11H,12-13H2,1-2H3
InChIKeyBIHWBKLJJDNTPF-UHFFFAOYSA-N
XLogP3.89
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.91
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 7690578
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(1-phenylethyl)acetamide
CID 85014048
(2S)-N-benzyl-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 7690405
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 4039533
N-[[4-(dimethylamino)phenyl]methyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 55372225
N-benzyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7816845
N-methyl-N-[(4-methylphenyl)methyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7895645
1-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 7690528
N-benzyl-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 2433536
N-benzyl-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3929341
N-[(4-ethoxyphenyl)methyl]-N-methyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7815663
N-[(4-ethylphenyl)methyl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 9340716

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The IUPAC name of N-benzyl-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (CID 7690545) is N-benzyl-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for N-benzyl-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is CN(Cc1ccccc1)C(=O)CSc1nnc(-c2ccccc2Cl)n1C.
What is the InChIKey of N-benzyl-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The InChIKey is BIHWBKLJJDNTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4OS/c1-23(12-14-8-4-3-5-9-14)17(25)13-26-19-22-21-18(24(19)2)15-10-6-7-11-16(15)20/h3-11H,12-13H2,1-2H3.
What are the key properties of N-benzyl-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
N-benzyl-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide has a molecular weight of 386.91 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 7690545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).