2-[3-[2-[1-[4-(2-methylpropyl)phenyl]ethylamino]-2-oxoethyl]sulfanyl-5-propyl-1,2,4-triazol-4-yl]acetic acid

C21H30N4O3S — CID 45441900

IUPAC2-[3-[2-[1-[4-(2-methylpropyl)phenyl]ethylamino]-2-oxoethyl]sulfanyl-5-propyl-1,2,4-triazol-4-yl]acetic acid
SMILESCCCc1nnc(SCC(=O)NC(C)c2ccc(CC(C)C)cc2)n1CC(=O)O
InChIInChI=1S/C21H30N4O3S/c1-5-6-18-23-24-21(25(18)12-20(27)28)29-13-19(26)22-15(4)17-9-7-16(8-10-17)11-14(2)3/h7-10,14-15H,5-6,11-13H2,1-4H3,(H,22,26)(H,27,28)
InChIKeyMURMVCXJQRASHZ-UHFFFAOYSA-N
MW418.56 g/mol
LogP3.48
Rot. Bonds11

About 2-[3-[2-[1-[4-(2-methylpropyl)phenyl]ethylamino]-2-oxoethyl]sulfanyl-5-propyl-1,2,4-triazol-4-yl]acetic acid

2-[3-[2-[1-[4-(2-methylpropyl)phenyl]ethylamino]-2-oxoethyl]sulfanyl-5-propyl-1,2,4-triazol-4-yl]acetic acid (PubChem CID 45441900) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is 2-[3-[2-[1-[4-(2-methylpropyl)phenyl]ethylamino]-2-oxoethyl]sulfanyl-5-propyl-1,2,4-triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[1-[4-(2-methylpropyl)phenyl]ethylamino]-2-oxoethyl]sulfanyl-5-propyl-1,2,4-triazol-4-yl]acetic acid
PubChem CID45441900
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Name2-[3-[2-[1-[4-(2-methylpropyl)phenyl]ethylamino]-2-oxoethyl]sulfanyl-5-propyl-1,2,4-triazol-4-yl]acetic acid
SMILESCCCc1nnc(SCC(=O)NC(C)c2ccc(CC(C)C)cc2)n1CC(=O)O
InChIInChI=1S/C21H30N4O3S/c1-5-6-18-23-24-21(25(18)12-20(27)28)29-13-19(26)22-15(4)17-9-7-16(8-10-17)11-14(2)3/h7-10,14-15H,5-6,11-13H2,1-4H3,(H,22,26)(H,27,28)
InChIKeyMURMVCXJQRASHZ-UHFFFAOYSA-N
XLogP3.48
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3-[2-[1-[4-(2-methylpropyl)phenyl]ethylamino]-2-oxoethyl]sulfanyl-5-propyl-1,2,4-triazol-4-yl]acetic acid with MolForge

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Related Compounds

2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 44654357
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
CID 7845641
2-[[5-[1-[4-(2-methylpropyl)phenyl]ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 4242297
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-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
CID 30474230
2-(1-methylimidazol-2-yl)sulfanyl-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
CID 40529496
3-[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid
CID 25476341
2-[[5-[2-[1-[4-(2-methylpropyl)phenyl]ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 42987920
3-[5-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 55385687
2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 40636395
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
CID 51325261
N-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-pyrazol-1-ylpropanamide
CID 86979952

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[1-[4-(2-methylpropyl)phenyl]ethylamino]-2-oxoethyl]sulfanyl-5-propyl-1,2,4-triazol-4-yl]acetic acid?
The IUPAC name of 2-[3-[2-[1-[4-(2-methylpropyl)phenyl]ethylamino]-2-oxoethyl]sulfanyl-5-propyl-1,2,4-triazol-4-yl]acetic acid (CID 45441900) is 2-[3-[2-[1-[4-(2-methylpropyl)phenyl]ethylamino]-2-oxoethyl]sulfanyl-5-propyl-1,2,4-triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-[1-[4-(2-methylpropyl)phenyl]ethylamino]-2-oxoethyl]sulfanyl-5-propyl-1,2,4-triazol-4-yl]acetic acid?
The canonical SMILES for 2-[3-[2-[1-[4-(2-methylpropyl)phenyl]ethylamino]-2-oxoethyl]sulfanyl-5-propyl-1,2,4-triazol-4-yl]acetic acid is CCCc1nnc(SCC(=O)NC(C)c2ccc(CC(C)C)cc2)n1CC(=O)O.
What is the InChIKey of 2-[3-[2-[1-[4-(2-methylpropyl)phenyl]ethylamino]-2-oxoethyl]sulfanyl-5-propyl-1,2,4-triazol-4-yl]acetic acid?
The InChIKey is MURMVCXJQRASHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-5-6-18-23-24-21(25(18)12-20(27)28)29-13-19(26)22-15(4)17-9-7-16(8-10-17)11-14(2)3/h7-10,14-15H,5-6,11-13H2,1-4H3,(H,22,26)(H,27,28).
What are the key properties of 2-[3-[2-[1-[4-(2-methylpropyl)phenyl]ethylamino]-2-oxoethyl]sulfanyl-5-propyl-1,2,4-triazol-4-yl]acetic acid?
2-[3-[2-[1-[4-(2-methylpropyl)phenyl]ethylamino]-2-oxoethyl]sulfanyl-5-propyl-1,2,4-triazol-4-yl]acetic acid has a molecular weight of 418.56 g/mol, XLogP of 3.48, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[1-[4-(2-methylpropyl)phenyl]ethylamino]-2-oxoethyl]sulfanyl-5-propyl-1,2,4-triazol-4-yl]acetic acid is sourced from PubChem (CID 45441900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).