2-[[5-[1-[4-(2-methylpropyl)phenyl]ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide

C30H34N4OS — CID 4242297

IUPAC2-[[5-[1-[4-(2-methylpropyl)phenyl]ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
SMILESCC(C)Cc1ccc(C(C)c2nnc(SCC(=O)NC(C)c3ccccc3)n2-c2ccccc2)cc1
InChIInChI=1S/C30H34N4OS/c1-21(2)19-24-15-17-25(18-16-24)22(3)29-32-33-30(34(29)27-13-9-6-10-14-27)36-20-28(35)31-23(4)26-11-7-5-8-12-26/h5-18,21-23H,19-20H2,1-4H3,(H,31,35)
InChIKeyIRILZWFNRZAZAY-UHFFFAOYSA-N
MW498.70 g/mol
LogP6.59
Rot. Bonds10

About 2-[[5-[1-[4-(2-methylpropyl)phenyl]ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide

2-[[5-[1-[4-(2-methylpropyl)phenyl]ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide (PubChem CID 4242297) has the molecular formula C30H34N4OS and a molecular weight of 498.70 g/mol. Its IUPAC name is 2-[[5-[1-[4-(2-methylpropyl)phenyl]ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[[5-[1-[4-(2-methylpropyl)phenyl]ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
PubChem CID4242297
Molecular FormulaC30H34N4OS
Molecular Weight498.70 g/mol
Exact Mass498.25
IUPAC Name2-[[5-[1-[4-(2-methylpropyl)phenyl]ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
SMILESCC(C)Cc1ccc(C(C)c2nnc(SCC(=O)NC(C)c3ccccc3)n2-c2ccccc2)cc1
InChIInChI=1S/C30H34N4OS/c1-21(2)19-24-15-17-25(18-16-24)22(3)29-32-33-30(34(29)27-13-9-6-10-14-27)36-20-28(35)31-23(4)26-11-7-5-8-12-26/h5-18,21-23H,19-20H2,1-4H3,(H,31,35)
InChIKeyIRILZWFNRZAZAY-UHFFFAOYSA-N
XLogP6.59
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.70
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 43868376
2-[3-[2-[1-[4-(2-methylpropyl)phenyl]ethylamino]-2-oxoethyl]sulfanyl-5-propyl-1,2,4-triazol-4-yl]acetic acid
CID 45441900
2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 44654356
2-[4-(2-methylpropyl)phenyl]-N-(1-phenylethyl)acetamide
CID 86249193
N-[(1S)-1-(4-ethylphenyl)ethyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 7757116
2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 21013913
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
CID 7427013
2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 24565495
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
CID 7845641
2-(1-methylimidazol-2-yl)sulfanyl-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
CID 40529496
2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 40636395
2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
CID 40586121

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-[4-(2-methylpropyl)phenyl]ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide?
The IUPAC name of 2-[[5-[1-[4-(2-methylpropyl)phenyl]ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide (CID 4242297) is 2-[[5-[1-[4-(2-methylpropyl)phenyl]ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide.
What is the SMILES notation for 2-[[5-[1-[4-(2-methylpropyl)phenyl]ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide?
The canonical SMILES for 2-[[5-[1-[4-(2-methylpropyl)phenyl]ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide is CC(C)Cc1ccc(C(C)c2nnc(SCC(=O)NC(C)c3ccccc3)n2-c2ccccc2)cc1.
What is the InChIKey of 2-[[5-[1-[4-(2-methylpropyl)phenyl]ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide?
The InChIKey is IRILZWFNRZAZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4OS/c1-21(2)19-24-15-17-25(18-16-24)22(3)29-32-33-30(34(29)27-13-9-6-10-14-27)36-20-28(35)31-23(4)26-11-7-5-8-12-26/h5-18,21-23H,19-20H2,1-4H3,(H,31,35).
What are the key properties of 2-[[5-[1-[4-(2-methylpropyl)phenyl]ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide?
2-[[5-[1-[4-(2-methylpropyl)phenyl]ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide has a molecular weight of 498.70 g/mol, XLogP of 6.59, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-[4-(2-methylpropyl)phenyl]ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 4242297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).