2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-ethoxypropylcarbamoyl)acetamide

C20H27N5O3S — CID 7442827

IUPAC2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-ethoxypropylcarbamoyl)acetamide
SMILESCCOCCCNC(=O)NC(=O)CSc1nnc(C2CC2)n1Cc1ccccc1
InChIInChI=1S/C20H27N5O3S/c1-2-28-12-6-11-21-19(27)22-17(26)14-29-20-24-23-18(16-9-10-16)25(20)13-15-7-4-3-5-8-15/h3-5,7-8,16H,2,6,9-14H2,1H3,(H2,21,22,26,27)
InChIKeyPUNKAZCXWUVXHT-UHFFFAOYSA-N
MW417.54 g/mol
LogP2.55
Rot. Bonds11

About 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-ethoxypropylcarbamoyl)acetamide

2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-ethoxypropylcarbamoyl)acetamide (PubChem CID 7442827) has the molecular formula C20H27N5O3S and a molecular weight of 417.54 g/mol. Its IUPAC name is 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-ethoxypropylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-ethoxypropylcarbamoyl)acetamide
PubChem CID7442827
Molecular FormulaC20H27N5O3S
Molecular Weight417.54 g/mol
Exact Mass417.18
IUPAC Name2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-ethoxypropylcarbamoyl)acetamide
SMILESCCOCCCNC(=O)NC(=O)CSc1nnc(C2CC2)n1Cc1ccccc1
InChIInChI=1S/C20H27N5O3S/c1-2-28-12-6-11-21-19(27)22-17(26)14-29-20-24-23-18(16-9-10-16)25(20)13-15-7-4-3-5-8-15/h3-5,7-8,16H,2,6,9-14H2,1H3,(H2,21,22,26,27)
InChIKeyPUNKAZCXWUVXHT-UHFFFAOYSA-N
XLogP2.55
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 35985763
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 26010312
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 78764023
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-[(2R)-butan-2-yl]phenyl]acetamide
CID 7989156
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-[(2S)-butan-2-yl]phenyl]acetamide
CID 7989157
ethyl 2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 3168297
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(ethylcarbamoyl)acetamide
CID 9378073
3-[[2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-ethylamino]propanoic acid
CID 120516768
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide
CID 1457445
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 1457435
N-(2-adamantyl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7442692
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methyl-2-pyridinyl)acetamide
CID 166189249

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-ethoxypropylcarbamoyl)acetamide?
The IUPAC name of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-ethoxypropylcarbamoyl)acetamide (CID 7442827) is 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-ethoxypropylcarbamoyl)acetamide.
What is the SMILES notation for 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-ethoxypropylcarbamoyl)acetamide?
The canonical SMILES for 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-ethoxypropylcarbamoyl)acetamide is CCOCCCNC(=O)NC(=O)CSc1nnc(C2CC2)n1Cc1ccccc1.
What is the InChIKey of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-ethoxypropylcarbamoyl)acetamide?
The InChIKey is PUNKAZCXWUVXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3S/c1-2-28-12-6-11-21-19(27)22-17(26)14-29-20-24-23-18(16-9-10-16)25(20)13-15-7-4-3-5-8-15/h3-5,7-8,16H,2,6,9-14H2,1H3,(H2,21,22,26,27).
What are the key properties of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-ethoxypropylcarbamoyl)acetamide?
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-ethoxypropylcarbamoyl)acetamide has a molecular weight of 417.54 g/mol, XLogP of 2.55, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-ethoxypropylcarbamoyl)acetamide is sourced from PubChem (CID 7442827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).