2-[[5-cyclopropyl-4-[1-(ethylamino)-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C12H18N4O3S — CID 61480285

IUPAC2-[[5-cyclopropyl-4-[1-(ethylamino)-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCNC(=O)C(C)n1c(SCC(=O)O)nnc1C1CC1
InChIInChI=1S/C12H18N4O3S/c1-3-13-11(19)7(2)16-10(8-4-5-8)14-15-12(16)20-6-9(17)18/h7-8H,3-6H2,1-2H3,(H,13,19)(H,17,18)
InChIKeySXKKVDVHLNAFNW-UHFFFAOYSA-N
MW298.37 g/mol
LogP1.03
Rot. Bonds7

About 2-[[5-cyclopropyl-4-[1-(ethylamino)-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-cyclopropyl-4-[1-(ethylamino)-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 61480285) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-[[5-cyclopropyl-4-[1-(ethylamino)-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-cyclopropyl-4-[1-(ethylamino)-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID61480285
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC Name2-[[5-cyclopropyl-4-[1-(ethylamino)-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCNC(=O)C(C)n1c(SCC(=O)O)nnc1C1CC1
InChIInChI=1S/C12H18N4O3S/c1-3-13-11(19)7(2)16-10(8-4-5-8)14-15-12(16)20-6-9(17)18/h7-8H,3-6H2,1-2H3,(H,13,19)(H,17,18)
InChIKeySXKKVDVHLNAFNW-UHFFFAOYSA-N
XLogP1.03
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-cyclopropyl-4-[1-(ethylamino)-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

N-Cyclopropyl-2-(4-ethyl-5-propyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1451308
N-Cyclopropyl-2-(4-methyl-5-propyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1451306
N-cyclopropyl-2-[(5-cyclopropyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6465620
N-cyclopropyl-2-[(4,5-diethyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6466218
N-cyclopropyl-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6469953
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide
CID 9379022
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 17518861
(2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 9450588
(2R)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 9450589
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 16337524
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 133732525
2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide
CID 1451309

Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyclopropyl-4-[1-(ethylamino)-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-cyclopropyl-4-[1-(ethylamino)-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 61480285) is 2-[[5-cyclopropyl-4-[1-(ethylamino)-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-cyclopropyl-4-[1-(ethylamino)-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-cyclopropyl-4-[1-(ethylamino)-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCNC(=O)C(C)n1c(SCC(=O)O)nnc1C1CC1.
What is the InChIKey of 2-[[5-cyclopropyl-4-[1-(ethylamino)-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is SXKKVDVHLNAFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-3-13-11(19)7(2)16-10(8-4-5-8)14-15-12(16)20-6-9(17)18/h7-8H,3-6H2,1-2H3,(H,13,19)(H,17,18).
What are the key properties of 2-[[5-cyclopropyl-4-[1-(ethylamino)-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-cyclopropyl-4-[1-(ethylamino)-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 298.37 g/mol, XLogP of 1.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyclopropyl-4-[1-(ethylamino)-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 61480285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).