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

C10H14N4O4S — CID 43171654

IUPAC2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-hydroxypropanoic acid
SMILESO=C(CSc1nncn1C1CC1)NC(CO)C(=O)O
InChIInChI=1S/C10H14N4O4S/c15-3-7(9(17)18)12-8(16)4-19-10-13-11-5-14(10)6-1-2-6/h5-7,15H,1-4H2,(H,12,16)(H,17,18)
InChIKeyQYXIWZBZRBNSNE-UHFFFAOYSA-N
MW286.31 g/mol
LogP-0.73
Rot. Bonds7

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

2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-hydroxypropanoic acid (PubChem CID 43171654) has the molecular formula C10H14N4O4S and a molecular weight of 286.31 g/mol. Its IUPAC name is 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-hydroxypropanoic acid
PubChem CID43171654
Molecular FormulaC10H14N4O4S
Molecular Weight286.31 g/mol
Exact Mass286.07
IUPAC Name2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-hydroxypropanoic acid
SMILESO=C(CSc1nncn1C1CC1)NC(CO)C(=O)O
InChIInChI=1S/C10H14N4O4S/c15-3-7(9(17)18)12-8(16)4-19-10-13-11-5-14(10)6-1-2-6/h5-7,15H,1-4H2,(H,12,16)(H,17,18)
InChIKeyQYXIWZBZRBNSNE-UHFFFAOYSA-N
XLogP-0.73
TPSA117.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-hydroxypropanoic acid (CID 43171654) is 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-hydroxypropanoic acid is O=C(CSc1nncn1C1CC1)NC(CO)C(=O)O.
What is the InChIKey of 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-hydroxypropanoic acid?
The InChIKey is QYXIWZBZRBNSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O4S/c15-3-7(9(17)18)12-8(16)4-19-10-13-11-5-14(10)6-1-2-6/h5-7,15H,1-4H2,(H,12,16)(H,17,18).
What are the key properties of 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-hydroxypropanoic acid?
2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-hydroxypropanoic acid has a molecular weight of 286.31 g/mol, XLogP of -0.73, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 43171654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).