propan-2-yl 3-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-phenylpropanoate

C25H30N4O3S — CID 55439761

IUPACpropan-2-yl 3-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-phenylpropanoate
SMILESCCn1c(SCC(=O)NC(CC(=O)OC(C)C)c2ccccc2)nnc1-c1ccccc1C
InChIInChI=1S/C25H30N4O3S/c1-5-29-24(20-14-10-9-11-18(20)4)27-28-25(29)33-16-22(30)26-21(15-23(31)32-17(2)3)19-12-7-6-8-13-19/h6-14,17,21H,5,15-16H2,1-4H3,(H,26,30)
InChIKeyKVWUWQFZADJIOB-UHFFFAOYSA-N
MW466.61 g/mol
LogP4.56
Rot. Bonds10

About propan-2-yl 3-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-phenylpropanoate

propan-2-yl 3-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-phenylpropanoate (PubChem CID 55439761) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is propan-2-yl 3-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-phenylpropanoate
PubChem CID55439761
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC Namepropan-2-yl 3-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-phenylpropanoate
SMILESCCn1c(SCC(=O)NC(CC(=O)OC(C)C)c2ccccc2)nnc1-c1ccccc1C
InChIInChI=1S/C25H30N4O3S/c1-5-29-24(20-14-10-9-11-18(20)4)27-28-25(29)33-16-22(30)26-21(15-23(31)32-17(2)3)19-12-7-6-8-13-19/h6-14,17,21H,5,15-16H2,1-4H3,(H,26,30)
InChIKeyKVWUWQFZADJIOB-UHFFFAOYSA-N
XLogP4.56
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(4-ethoxyphenyl)ethyl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55473948
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methylheptan-2-yl)acetamide
CID 78628416
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 8538530
2-[ethyl-[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-propan-2-ylacetamide
CID 24576230
propan-2-yl (3S)-3-phenyl-3-(3-pyrazol-1-ylpropanoylamino)propanoate
CID 94194144
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(furan-2-yl)propan-2-yl]acetamide
CID 55614663
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 8536341
N-benzhydryl-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 24574107
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide
CID 43028321
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 24500999
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]acetamide
CID 55797837
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1301033

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-phenylpropanoate?
The IUPAC name of propan-2-yl 3-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-phenylpropanoate (CID 55439761) is propan-2-yl 3-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for propan-2-yl 3-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for propan-2-yl 3-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-phenylpropanoate is CCn1c(SCC(=O)NC(CC(=O)OC(C)C)c2ccccc2)nnc1-c1ccccc1C.
What is the InChIKey of propan-2-yl 3-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-phenylpropanoate?
The InChIKey is KVWUWQFZADJIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-5-29-24(20-14-10-9-11-18(20)4)27-28-25(29)33-16-22(30)26-21(15-23(31)32-17(2)3)19-12-7-6-8-13-19/h6-14,17,21H,5,15-16H2,1-4H3,(H,26,30).
What are the key properties of propan-2-yl 3-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-phenylpropanoate?
propan-2-yl 3-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-phenylpropanoate has a molecular weight of 466.61 g/mol, XLogP of 4.56, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 55439761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).