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

C18H16N4OS — CID 2874743

IUPAC4-methyl-N-[2-phenyl-1-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)ethenyl]benzamide
SMILESCc1ccc(C(=O)NC(=Cc2ccccc2)c2nc(=S)[nH][nH]2)cc1
InChIInChI=1S/C18H16N4OS/c1-12-7-9-14(10-8-12)17(23)19-15(16-20-18(24)22-21-16)11-13-5-3-2-4-6-13/h2-11H,1H3,(H,19,23)(H2,20,21,22,24)
InChIKeyBNYWXVOZAWQDHM-UHFFFAOYSA-N
MW336.42 g/mol
LogP3.70
Rot. Bonds4

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

4-methyl-N-[2-phenyl-1-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)ethenyl]benzamide (PubChem CID 2874743) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is 4-methyl-N-[2-phenyl-1-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)ethenyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[2-phenyl-1-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)ethenyl]benzamide
PubChem CID2874743
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC Name4-methyl-N-[2-phenyl-1-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)ethenyl]benzamide
SMILESCc1ccc(C(=O)NC(=Cc2ccccc2)c2nc(=S)[nH][nH]2)cc1
InChIInChI=1S/C18H16N4OS/c1-12-7-9-14(10-8-12)17(23)19-15(16-20-18(24)22-21-16)11-13-5-3-2-4-6-13/h2-11H,1H3,(H,19,23)(H2,20,21,22,24)
InChIKeyBNYWXVOZAWQDHM-UHFFFAOYSA-N
XLogP3.70
TPSA73.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.70
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-[(Z)-2-naphthalen-1-yl-1-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)ethenyl]benzamide
CID 5344227
N-[(Z)-1-(1H-benzimidazol-2-yl)-2-(4-methylphenyl)ethenyl]benzamide
CID 5388012
N-[(E)-1-(benzenesulfonyl)-2-phenylethenyl]-4-methylbenzamide
CID 6304047
N-[(Z)-2-(4-methylphenyl)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]benzamide
CID 139030822
4-methyl-N-[(E)-3-(4-methylanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 6060583
4-methyl-N-[(E)-3-(2-methylanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 6147985
N-[(Z)-3-(ethylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
CID 2186045
N-[2-(4-chlorophenyl)-1-(4,5,6,7-tetramethyl-1H-benzimidazol-2-yl)ethenyl]benzamide
CID 2731679
(4-methylbenzoyl)carbamic acid
CID 89120559
N-[(E)-3-(benzylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
CID 2252632
N-[3-(4-chloroanilino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
CID 4553025
N,4-dimethylbenzamide;ethane;toluene
CID 143677670

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-phenyl-1-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)ethenyl]benzamide?
The IUPAC name of 4-methyl-N-[2-phenyl-1-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)ethenyl]benzamide (CID 2874743) is 4-methyl-N-[2-phenyl-1-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)ethenyl]benzamide.
What is the SMILES notation for 4-methyl-N-[2-phenyl-1-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)ethenyl]benzamide?
The canonical SMILES for 4-methyl-N-[2-phenyl-1-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)ethenyl]benzamide is Cc1ccc(C(=O)NC(=Cc2ccccc2)c2nc(=S)[nH][nH]2)cc1.
What is the InChIKey of 4-methyl-N-[2-phenyl-1-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)ethenyl]benzamide?
The InChIKey is BNYWXVOZAWQDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS/c1-12-7-9-14(10-8-12)17(23)19-15(16-20-18(24)22-21-16)11-13-5-3-2-4-6-13/h2-11H,1H3,(H,19,23)(H2,20,21,22,24).
What are the key properties of 4-methyl-N-[2-phenyl-1-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)ethenyl]benzamide?
4-methyl-N-[2-phenyl-1-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)ethenyl]benzamide has a molecular weight of 336.42 g/mol, XLogP of 3.70, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-phenyl-1-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)ethenyl]benzamide is sourced from PubChem (CID 2874743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).