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

C13H20N4O3S — CID 43242312

IUPAC2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)CSc1nncn1C1CC1)C(=O)O
InChIInChI=1S/C13H20N4O3S/c1-3-8(2)11(12(19)20)15-10(18)6-21-13-16-14-7-17(13)9-4-5-9/h7-9,11H,3-6H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyVAADSAWQWUYCKV-UHFFFAOYSA-N
MW312.40 g/mol
LogP1.32
Rot. Bonds8

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

2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoic acid (PubChem CID 43242312) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoic acid
PubChem CID43242312
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC Name2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)CSc1nncn1C1CC1)C(=O)O
InChIInChI=1S/C13H20N4O3S/c1-3-8(2)11(12(19)20)15-10(18)6-21-13-16-14-7-17(13)9-4-5-9/h7-9,11H,3-6H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyVAADSAWQWUYCKV-UHFFFAOYSA-N
XLogP1.32
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-methylpentanoic acid?
The IUPAC name of 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoic acid (CID 43242312) is 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)CSc1nncn1C1CC1)C(=O)O.
What is the InChIKey of 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoic acid?
The InChIKey is VAADSAWQWUYCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-3-8(2)11(12(19)20)15-10(18)6-21-13-16-14-7-17(13)9-4-5-9/h7-9,11H,3-6H2,1-2H3,(H,15,18)(H,19,20).
What are the key properties of 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoic acid?
2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoic acid has a molecular weight of 312.40 g/mol, XLogP of 1.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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-methylpentanoic acid is sourced from PubChem (CID 43242312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).