4-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]butanoic acid

C12H18N4O3S — CID 43360076

IUPAC4-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)CSc1nncn1C1CC1
InChIInChI=1S/C12H18N4O3S/c1-15(6-2-3-11(18)19)10(17)7-20-12-14-13-8-16(12)9-4-5-9/h8-9H,2-7H2,1H3,(H,18,19)
InChIKeyCIQIPIPISFTRBT-UHFFFAOYSA-N
MW298.37 g/mol
LogP1.03
Rot. Bonds8

About 4-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]butanoic acid

4-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]butanoic acid (PubChem CID 43360076) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is 4-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]butanoic acid
PubChem CID43360076
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC Name4-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)CSc1nncn1C1CC1
InChIInChI=1S/C12H18N4O3S/c1-15(6-2-3-11(18)19)10(17)7-20-12-14-13-8-16(12)9-4-5-9/h8-9H,2-7H2,1H3,(H,18,19)
InChIKeyCIQIPIPISFTRBT-UHFFFAOYSA-N
XLogP1.03
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]butanoic acid (CID 43360076) is 4-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]butanoic acid is CN(CCCC(=O)O)C(=O)CSc1nncn1C1CC1.
What is the InChIKey of 4-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]butanoic acid?
The InChIKey is CIQIPIPISFTRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-15(6-2-3-11(18)19)10(17)7-20-12-14-13-8-16(12)9-4-5-9/h8-9H,2-7H2,1H3,(H,18,19).
What are the key properties of 4-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]butanoic acid?
4-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]butanoic acid has a molecular weight of 298.37 g/mol, XLogP of 1.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]butanoic acid is sourced from PubChem (CID 43360076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).