4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide

C18H18N4OS — CID 17448128

IUPAC4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESCCn1c(SCc2ccc(C(N)=O)cc2)nnc1-c1ccccc1
InChIInChI=1S/C18H18N4OS/c1-2-22-17(15-6-4-3-5-7-15)20-21-18(22)24-12-13-8-10-14(11-9-13)16(19)23/h3-11H,2,12H2,1H3,(H2,19,23)
InChIKeyGBWRDDWTKKMJPC-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.36
Rot. Bonds6

About 4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide

4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (PubChem CID 17448128) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound Name4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
PubChem CID17448128
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESCCn1c(SCc2ccc(C(N)=O)cc2)nnc1-c1ccccc1
InChIInChI=1S/C18H18N4OS/c1-2-22-17(15-6-4-3-5-7-15)20-21-18(22)24-12-13-8-10-14(11-9-13)16(19)23/h3-11H,2,12H2,1H3,(H2,19,23)
InChIKeyGBWRDDWTKKMJPC-UHFFFAOYSA-N
XLogP3.36
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-ethylphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2618324
4-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 1239283
methyl 4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 78763353
2-[4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]benzonitrile
CID 18227756
4-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 7951794
4-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 27349523
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanone
CID 7625684
4-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 8708382
3-benzylsulfanyl-5-phenyl-4-propyl-1,2,4-triazole
CID 126096377
1-(3,4-dimethylphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 24524099
3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-4-propyl-1,2,4-triazole
CID 126101832
methyl 4-[[5-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 57464227

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The IUPAC name of 4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (CID 17448128) is 4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for 4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The canonical SMILES for 4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is CCn1c(SCc2ccc(C(N)=O)cc2)nnc1-c1ccccc1.
What is the InChIKey of 4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The InChIKey is GBWRDDWTKKMJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-2-22-17(15-6-4-3-5-7-15)20-21-18(22)24-12-13-8-10-14(11-9-13)16(19)23/h3-11H,2,12H2,1H3,(H2,19,23).
What are the key properties of 4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide has a molecular weight of 338.44 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 17448128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).