3-[[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]methyl]benzamide

C19H19N5O2S — CID 32637031

IUPAC3-[[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]methyl]benzamide
SMILESCc1ccc(-c2n[nH]c(=S)n2CC(=O)NCc2cccc(C(N)=O)c2)cc1
InChIInChI=1S/C19H19N5O2S/c1-12-5-7-14(8-6-12)18-22-23-19(27)24(18)11-16(25)21-10-13-3-2-4-15(9-13)17(20)26/h2-9H,10-11H2,1H3,(H2,20,26)(H,21,25)(H,23,27)
InChIKeyVTRIKJBOSHTTBO-UHFFFAOYSA-N
MW381.46 g/mol
LogP2.33
Rot. Bonds6

About 3-[[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]methyl]benzamide

3-[[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]methyl]benzamide (PubChem CID 32637031) has the molecular formula C19H19N5O2S and a molecular weight of 381.46 g/mol. Its IUPAC name is 3-[[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]methyl]benzamide.

Molecular Properties

Compound Name3-[[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]methyl]benzamide
PubChem CID32637031
Molecular FormulaC19H19N5O2S
Molecular Weight381.46 g/mol
Exact Mass381.13
IUPAC Name3-[[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]methyl]benzamide
SMILESCc1ccc(-c2n[nH]c(=S)n2CC(=O)NCc2cccc(C(N)=O)c2)cc1
InChIInChI=1S/C19H19N5O2S/c1-12-5-7-14(8-6-12)18-22-23-19(27)24(18)11-16(25)21-10-13-3-2-4-15(9-13)17(20)26/h2-9H,10-11H2,1H3,(H2,20,26)(H,21,25)(H,23,27)
InChIKeyVTRIKJBOSHTTBO-UHFFFAOYSA-N
XLogP2.33
TPSA105.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 27658884
N-[(4-acetamidophenyl)methyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 18154182
N-[(3-acetamidophenyl)methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55694081
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 27515071
N-(1H-indol-2-ylmethyl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 51128992
benzyl 2-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]acetate
CID 27711358
N-[[2-(methoxymethyl)phenyl]methyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 32604407
N-(2,6-dimethylphenyl)-2-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]acetamide
CID 27760636
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-phenylmethoxyacetamide
CID 51315810
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 18149561
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 24538474
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(1-naphthalen-1-ylethyl)acetamide
CID 46654295

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]methyl]benzamide?
The IUPAC name of 3-[[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]methyl]benzamide (CID 32637031) is 3-[[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]methyl]benzamide.
What is the SMILES notation for 3-[[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]methyl]benzamide?
The canonical SMILES for 3-[[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]methyl]benzamide is Cc1ccc(-c2n[nH]c(=S)n2CC(=O)NCc2cccc(C(N)=O)c2)cc1.
What is the InChIKey of 3-[[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]methyl]benzamide?
The InChIKey is VTRIKJBOSHTTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S/c1-12-5-7-14(8-6-12)18-22-23-19(27)24(18)11-16(25)21-10-13-3-2-4-15(9-13)17(20)26/h2-9H,10-11H2,1H3,(H2,20,26)(H,21,25)(H,23,27).
What are the key properties of 3-[[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]methyl]benzamide?
3-[[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]methyl]benzamide has a molecular weight of 381.46 g/mol, XLogP of 2.33, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]methyl]benzamide is sourced from PubChem (CID 32637031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).