2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)acetamide

C19H20N4O2S — CID 86924851

IUPAC2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)acetamide
SMILESCc1cccc(-c2n[nH]c(=S)n2CC(=O)NC2CCCc3occc32)c1
InChIInChI=1S/C19H20N4O2S/c1-12-4-2-5-13(10-12)18-21-22-19(26)23(18)11-17(24)20-15-6-3-7-16-14(15)8-9-25-16/h2,4-5,8-10,15H,3,6-7,11H2,1H3,(H,20,24)(H,22,26)
InChIKeyKXBPLVIHUGMJIP-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.70
Rot. Bonds4

About 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)acetamide

2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)acetamide (PubChem CID 86924851) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)acetamide.

Molecular Properties

Compound Name2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)acetamide
PubChem CID86924851
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)acetamide
SMILESCc1cccc(-c2n[nH]c(=S)n2CC(=O)NC2CCCc3occc32)c1
InChIInChI=1S/C19H20N4O2S/c1-12-4-2-5-13(10-12)18-21-22-19(26)23(18)11-17(24)20-15-6-3-7-16-14(15)8-9-25-16/h2,4-5,8-10,15H,3,6-7,11H2,1H3,(H,20,24)(H,22,26)
InChIKeyKXBPLVIHUGMJIP-UHFFFAOYSA-N
XLogP3.70
TPSA75.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dihydro-2H-thiochromen-4-yl)-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 24547798
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 16601423
N-[2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]ethyl]cyclohexanecarboxamide
CID 55854789
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 24547801
N-ethoxy-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 18169072
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetic acid
CID 4962552
methyl 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetate
CID 47348285
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 51230514
N-[3-(cyclopropylmethoxy)propyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 18120952
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]acetamide
CID 56557895
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-phenylpropyl)acetamide
CID 43017113
N-[2-(cyclopropylamino)-2-oxoethyl]-N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 78810543

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)acetamide?
The IUPAC name of 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)acetamide (CID 86924851) is 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)acetamide.
What is the SMILES notation for 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)acetamide?
The canonical SMILES for 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)acetamide is Cc1cccc(-c2n[nH]c(=S)n2CC(=O)NC2CCCc3occc32)c1.
What is the InChIKey of 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)acetamide?
The InChIKey is KXBPLVIHUGMJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-12-4-2-5-13(10-12)18-21-22-19(26)23(18)11-17(24)20-15-6-3-7-16-14(15)8-9-25-16/h2,4-5,8-10,15H,3,6-7,11H2,1H3,(H,20,24)(H,22,26).
What are the key properties of 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)acetamide?
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)acetamide has a molecular weight of 368.46 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)acetamide is sourced from PubChem (CID 86924851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).