N-(2-ethylphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide

C27H28N4OS2 — CID 21013055

IUPACN-(2-ethylphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESCCc1ccccc1NC(=O)C(CC)Sc1nnc(CSc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C27H28N4OS2/c1-3-20-13-11-12-18-23(20)28-26(32)24(4-2)34-27-30-29-25(19-33-22-16-9-6-10-17-22)31(27)21-14-7-5-8-15-21/h5-18,24H,3-4,19H2,1-2H3,(H,28,32)
InChIKeyIAUFQFBVYOVKQN-UHFFFAOYSA-N
MW488.68 g/mol
LogP6.63
Rot. Bonds10

About N-(2-ethylphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide

N-(2-ethylphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide (PubChem CID 21013055) has the molecular formula C27H28N4OS2 and a molecular weight of 488.68 g/mol. Its IUPAC name is N-(2-ethylphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
PubChem CID21013055
Molecular FormulaC27H28N4OS2
Molecular Weight488.68 g/mol
Exact Mass488.17
IUPAC NameN-(2-ethylphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESCCc1ccccc1NC(=O)C(CC)Sc1nnc(CSc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C27H28N4OS2/c1-3-20-13-11-12-18-23(20)28-26(32)24(4-2)34-27-30-29-25(19-33-22-16-9-6-10-17-22)31(27)21-14-7-5-8-15-21/h5-18,24H,3-4,19H2,1-2H3,(H,28,32)
InChIKeyIAUFQFBVYOVKQN-UHFFFAOYSA-N
XLogP6.63
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.68
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-hydroxyphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 21013069
N-(4-ethoxyphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 21013068
N-(2-ethylphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 21013807
N-(4-acetamidophenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 21013050
2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)butanamide
CID 21013519
2-(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-N-(2-ethylphenyl)acetamide
CID 46288517
2-[[5-[2-(4-methoxyanilino)-2-oxoethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylbutanamide
CID 45010340
ethyl (2R)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 2145203
4-[2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid
CID 23406005
N-(4-ethoxyphenyl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 21012810
N-(3,5-dimethylphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 23408070
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]butanamide
CID 23407048

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The IUPAC name of N-(2-ethylphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide (CID 21013055) is N-(2-ethylphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide.
What is the SMILES notation for N-(2-ethylphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The canonical SMILES for N-(2-ethylphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide is CCc1ccccc1NC(=O)C(CC)Sc1nnc(CSc2ccccc2)n1-c1ccccc1.
What is the InChIKey of N-(2-ethylphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The InChIKey is IAUFQFBVYOVKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4OS2/c1-3-20-13-11-12-18-23(20)28-26(32)24(4-2)34-27-30-29-25(19-33-22-16-9-6-10-17-22)31(27)21-14-7-5-8-15-21/h5-18,24H,3-4,19H2,1-2H3,(H,28,32).
What are the key properties of N-(2-ethylphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?
N-(2-ethylphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide has a molecular weight of 488.68 g/mol, XLogP of 6.63, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide is sourced from PubChem (CID 21013055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).