N-[4-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]benzamide

C21H15ClN4OS — CID 11269768

IUPACN-[4-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(-c2n[nH]c(=S)n2-c2ccc(Cl)cc2)cc1)c1ccccc1
InChIInChI=1S/C21H15ClN4OS/c22-16-8-12-18(13-9-16)26-19(24-25-21(26)28)14-6-10-17(11-7-14)23-20(27)15-4-2-1-3-5-15/h1-13H,(H,23,27)(H,25,28)
InChIKeyGUOBIDFYDLCPAR-UHFFFAOYSA-N
MW406.90 g/mol
LogP5.50
Rot. Bonds4

About N-[4-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]benzamide

N-[4-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]benzamide (PubChem CID 11269768) has the molecular formula C21H15ClN4OS and a molecular weight of 406.90 g/mol. Its IUPAC name is N-[4-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]benzamide
PubChem CID11269768
Molecular FormulaC21H15ClN4OS
Molecular Weight406.90 g/mol
Exact Mass406.07
IUPAC NameN-[4-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(-c2n[nH]c(=S)n2-c2ccc(Cl)cc2)cc1)c1ccccc1
InChIInChI=1S/C21H15ClN4OS/c22-16-8-12-18(13-9-16)26-19(24-25-21(26)28)14-6-10-17(11-7-14)23-20(27)15-4-2-1-3-5-15/h1-13H,(H,23,27)(H,25,28)
InChIKeyGUOBIDFYDLCPAR-UHFFFAOYSA-N
XLogP5.50
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.90
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-bis(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 789064
N-(4-chlorophenyl)benzamide;hydrochloride
CID 139912610
N-[4-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]benzamide
CID 1100705
N-[4-[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
CID 18524127
3-(3-chlorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 692215
3-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 764320
N-(4-chlorophenyl)-1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole-3-carboxamide
CID 50745529
benzamide;1-chloro-4-methylbenzene;methane;N-(4-methylphenyl)benzamide
CID 158954250
N-[4-(4-phenylphenyl)phenyl]benzamide
CID 59742294
N-[3-[[2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]phenyl]benzamide
CID 55868164
1-[4-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone
CID 704743
1-(4-chlorophenyl)-N,5-bis(4-fluorophenyl)-1,2,4-triazole-3-carboxamide
CID 124786561

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]benzamide?
The IUPAC name of N-[4-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]benzamide (CID 11269768) is N-[4-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]benzamide.
What is the SMILES notation for N-[4-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]benzamide?
The canonical SMILES for N-[4-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]benzamide is O=C(Nc1ccc(-c2n[nH]c(=S)n2-c2ccc(Cl)cc2)cc1)c1ccccc1.
What is the InChIKey of N-[4-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]benzamide?
The InChIKey is GUOBIDFYDLCPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4OS/c22-16-8-12-18(13-9-16)26-19(24-25-21(26)28)14-6-10-17(11-7-14)23-20(27)15-4-2-1-3-5-15/h1-13H,(H,23,27)(H,25,28).
What are the key properties of N-[4-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]benzamide?
N-[4-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]benzamide has a molecular weight of 406.90 g/mol, XLogP of 5.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]benzamide is sourced from PubChem (CID 11269768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).