2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C19H21N5OS — CID 1143158

IUPAC2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(NCc2nnc(SCC(N)=O)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C19H21N5OS/c1-13-3-7-15(8-4-13)21-11-18-22-23-19(26-12-17(20)25)24(18)16-9-5-14(2)6-10-16/h3-10,21H,11-12H2,1-2H3,(H2,20,25)
InChIKeyVVQSBNVMYOKSFZ-UHFFFAOYSA-N
MW367.48 g/mol
LogP3.07
Rot. Bonds7

About 2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1143158) has the molecular formula C19H21N5OS and a molecular weight of 367.48 g/mol. Its IUPAC name is 2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1143158
Molecular FormulaC19H21N5OS
Molecular Weight367.48 g/mol
Exact Mass367.15
IUPAC Name2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(NCc2nnc(SCC(N)=O)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C19H21N5OS/c1-13-3-7-15(8-4-13)21-11-18-22-23-19(26-12-17(20)25)24(18)16-9-5-14(2)6-10-16/h3-10,21H,11-12H2,1-2H3,(H2,20,25)
InChIKeyVVQSBNVMYOKSFZ-UHFFFAOYSA-N
XLogP3.07
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1143170
2-[[5-[(4-ethoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 3167100
2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3137402
2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 1151096
propan-2-yl 2-[[5-[(4-ethoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3711824
acetic acid;ethane;4-fluoro-N-[[4-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]aniline
CID 143108399
N-(3-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3136379
2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyphenyl)acetamide
CID 1170278
N-benzyl-2-[[5-[(4-methoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1170386
2-[[5-[(4-ethoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 995075
4-ethoxy-N-[[5-ethylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]aniline
CID 3167102
2-[[4-(3-chlorophenyl)-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 1130312

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1143158) is 2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(NCc2nnc(SCC(N)=O)n2-c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is VVQSBNVMYOKSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5OS/c1-13-3-7-15(8-4-13)21-11-18-22-23-19(26-12-17(20)25)24(18)16-9-5-14(2)6-10-16/h3-10,21H,11-12H2,1-2H3,(H2,20,25).
What are the key properties of 2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 367.48 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1143158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).