3-methyl-N'-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-1-benzofuran-2-carbohydrazide

C21H19N5O3S — CID 27685707

IUPAC3-methyl-N'-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-1-benzofuran-2-carbohydrazide
SMILESCc1ccc(-c2n[nH]c(=S)n2CC(=O)NNC(=O)c2oc3ccccc3c2C)cc1
InChIInChI=1S/C21H19N5O3S/c1-12-7-9-14(10-8-12)19-23-25-21(30)26(19)11-17(27)22-24-20(28)18-13(2)15-5-3-4-6-16(15)29-18/h3-10H,11H2,1-2H3,(H,22,27)(H,24,28)(H,25,30)
InChIKeyJARXGPNABICYAA-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.43
Rot. Bonds4

About 3-methyl-N'-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-1-benzofuran-2-carbohydrazide

3-methyl-N'-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-1-benzofuran-2-carbohydrazide (PubChem CID 27685707) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is 3-methyl-N'-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-1-benzofuran-2-carbohydrazide.

Molecular Properties

Compound Name3-methyl-N'-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-1-benzofuran-2-carbohydrazide
PubChem CID27685707
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC Name3-methyl-N'-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-1-benzofuran-2-carbohydrazide
SMILESCc1ccc(-c2n[nH]c(=S)n2CC(=O)NNC(=O)c2oc3ccccc3c2C)cc1
InChIInChI=1S/C21H19N5O3S/c1-12-7-9-14(10-8-12)19-23-25-21(30)26(19)11-17(27)22-24-20(28)18-13(2)15-5-3-4-6-16(15)29-18/h3-10H,11H2,1-2H3,(H,22,27)(H,24,28)(H,25,30)
InChIKeyJARXGPNABICYAA-UHFFFAOYSA-N
XLogP3.43
TPSA104.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-N'-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]naphthalene-2-carbohydrazide
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3-methyl-N'-[2-(2-oxo-1-pyridinyl)acetyl]-1-benzofuran-2-carbohydrazide
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3-methyl-N'-(4-methylbenzoyl)-1-benzofuran-2-carbohydrazide
CID 27608073
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(1-naphthalen-1-ylethyl)acetamide
CID 46654295
N'-[2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-2-hydroxybenzohydrazide
CID 27698436
N-[[2-(methoxymethyl)phenyl]methyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 32604407
N-(2-methylphenyl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
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CID 51274661
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-phenylmethoxyacetamide
CID 51315810
N'-[2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 27564261
N-(1H-indol-2-ylmethyl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 51128992
N'-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-2-morpholin-4-yl-1,3-thiazole-4-carbohydrazide
CID 24553661

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N'-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-1-benzofuran-2-carbohydrazide?
The IUPAC name of 3-methyl-N'-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-1-benzofuran-2-carbohydrazide (CID 27685707) is 3-methyl-N'-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-1-benzofuran-2-carbohydrazide.
What is the SMILES notation for 3-methyl-N'-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-1-benzofuran-2-carbohydrazide?
The canonical SMILES for 3-methyl-N'-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-1-benzofuran-2-carbohydrazide is Cc1ccc(-c2n[nH]c(=S)n2CC(=O)NNC(=O)c2oc3ccccc3c2C)cc1.
What is the InChIKey of 3-methyl-N'-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-1-benzofuran-2-carbohydrazide?
The InChIKey is JARXGPNABICYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-12-7-9-14(10-8-12)19-23-25-21(30)26(19)11-17(27)22-24-20(28)18-13(2)15-5-3-4-6-16(15)29-18/h3-10H,11H2,1-2H3,(H,22,27)(H,24,28)(H,25,30).
What are the key properties of 3-methyl-N'-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-1-benzofuran-2-carbohydrazide?
3-methyl-N'-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-1-benzofuran-2-carbohydrazide has a molecular weight of 421.48 g/mol, XLogP of 3.43, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N'-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-1-benzofuran-2-carbohydrazide is sourced from PubChem (CID 27685707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).