4-methyl-N-[(Z)-2-naphthalen-1-yl-1-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)ethenyl]benzamide

C22H18N4OS — CID 5344227

IUPAC4-methyl-N-[(Z)-2-naphthalen-1-yl-1-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)ethenyl]benzamide
SMILESCc1ccc(C(=O)N/C(=C\c2cccc3ccccc23)c2nc(=S)[nH][nH]2)cc1
InChIInChI=1S/C22H18N4OS/c1-14-9-11-16(12-10-14)21(27)23-19(20-24-22(28)26-25-20)13-17-7-4-6-15-5-2-3-8-18(15)17/h2-13H,1H3,(H,23,27)(H2,24,25,26,28)/b19-13-
InChIKeyQEDAVDYMBQTDOU-UYRXBGFRSA-N
MW386.48 g/mol
LogP4.86
Rot. Bonds4

About 4-methyl-N-[(Z)-2-naphthalen-1-yl-1-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)ethenyl]benzamide

4-methyl-N-[(Z)-2-naphthalen-1-yl-1-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)ethenyl]benzamide (PubChem CID 5344227) has the molecular formula C22H18N4OS and a molecular weight of 386.48 g/mol. Its IUPAC name is 4-methyl-N-[(Z)-2-naphthalen-1-yl-1-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)ethenyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[(Z)-2-naphthalen-1-yl-1-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)ethenyl]benzamide
PubChem CID5344227
Molecular FormulaC22H18N4OS
Molecular Weight386.48 g/mol
Exact Mass386.12
IUPAC Name4-methyl-N-[(Z)-2-naphthalen-1-yl-1-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)ethenyl]benzamide
SMILESCc1ccc(C(=O)N/C(=C\c2cccc3ccccc23)c2nc(=S)[nH][nH]2)cc1
InChIInChI=1S/C22H18N4OS/c1-14-9-11-16(12-10-14)21(27)23-19(20-24-22(28)26-25-20)13-17-7-4-6-15-5-2-3-8-18(15)17/h2-13H,1H3,(H,23,27)(H2,24,25,26,28)/b19-13-
InChIKeyQEDAVDYMBQTDOU-UYRXBGFRSA-N
XLogP4.86
TPSA73.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[2-phenyl-1-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)ethenyl]benzamide
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CID 99863955
2-benzamido-3-naphthalen-1-ylprop-2-enoic acid
CID 1099149
N-[3-(azepan-1-yl)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 1042794
4-methyl-N-[3-(3-methylanilino)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 4208761
N-[(Z)-1-(1H-benzimidazol-2-yl)-2-(4-methylphenyl)ethenyl]benzamide
CID 5388012
4-methyl-N-[(E)-3-(2-morpholin-4-ylethylamino)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 2721454
N-[(Z)-2-(4-methylphenyl)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]benzamide
CID 139030822
N-[3-(4-methylpiperazin-1-yl)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 2875560
N-[(Z)-1-naphthalen-1-yl-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide
CID 20834582
methyl (2S)-2-[[(Z)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]propanoate
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N-[(E)-2-chloro-1-[chloro(triphenyl)-lambda5-phosphanyl]ethenyl]-4-methylbenzamide
CID 13225603

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(Z)-2-naphthalen-1-yl-1-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)ethenyl]benzamide?
The IUPAC name of 4-methyl-N-[(Z)-2-naphthalen-1-yl-1-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)ethenyl]benzamide (CID 5344227) is 4-methyl-N-[(Z)-2-naphthalen-1-yl-1-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)ethenyl]benzamide.
What is the SMILES notation for 4-methyl-N-[(Z)-2-naphthalen-1-yl-1-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)ethenyl]benzamide?
The canonical SMILES for 4-methyl-N-[(Z)-2-naphthalen-1-yl-1-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)ethenyl]benzamide is Cc1ccc(C(=O)N/C(=C\c2cccc3ccccc23)c2nc(=S)[nH][nH]2)cc1.
What is the InChIKey of 4-methyl-N-[(Z)-2-naphthalen-1-yl-1-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)ethenyl]benzamide?
The InChIKey is QEDAVDYMBQTDOU-UYRXBGFRSA-N. The full InChI is InChI=1S/C22H18N4OS/c1-14-9-11-16(12-10-14)21(27)23-19(20-24-22(28)26-25-20)13-17-7-4-6-15-5-2-3-8-18(15)17/h2-13H,1H3,(H,23,27)(H2,24,25,26,28)/b19-13-.
What are the key properties of 4-methyl-N-[(Z)-2-naphthalen-1-yl-1-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)ethenyl]benzamide?
4-methyl-N-[(Z)-2-naphthalen-1-yl-1-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)ethenyl]benzamide has a molecular weight of 386.48 g/mol, XLogP of 4.86, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(Z)-2-naphthalen-1-yl-1-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)ethenyl]benzamide is sourced from PubChem (CID 5344227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).