4-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid

C12H20N4O3S — CID 43172446

IUPAC4-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid
SMILESCC(C)n1cnnc1SCC(=O)N(C)CCCC(=O)O
InChIInChI=1S/C12H20N4O3S/c1-9(2)16-8-13-14-12(16)20-7-10(17)15(3)6-4-5-11(18)19/h8-9H,4-7H2,1-3H3,(H,18,19)
InChIKeyOLKOGCXDHQCIAE-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.27
Rot. Bonds8

About 4-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid

4-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid (PubChem CID 43172446) has the molecular formula C12H20N4O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 4-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid
PubChem CID43172446
Molecular FormulaC12H20N4O3S
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC Name4-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid
SMILESCC(C)n1cnnc1SCC(=O)N(C)CCCC(=O)O
InChIInChI=1S/C12H20N4O3S/c1-9(2)16-8-13-14-12(16)20-7-10(17)15(3)6-4-5-11(18)19/h8-9H,4-7H2,1-3H3,(H,18,19)
InChIKeyOLKOGCXDHQCIAE-UHFFFAOYSA-N
XLogP1.27
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid?
The IUPAC name of 4-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid (CID 43172446) is 4-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid?
The canonical SMILES for 4-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid is CC(C)n1cnnc1SCC(=O)N(C)CCCC(=O)O.
What is the InChIKey of 4-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid?
The InChIKey is OLKOGCXDHQCIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S/c1-9(2)16-8-13-14-12(16)20-7-10(17)15(3)6-4-5-11(18)19/h8-9H,4-7H2,1-3H3,(H,18,19).
What are the key properties of 4-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid?
4-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid has a molecular weight of 300.38 g/mol, XLogP of 1.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid is sourced from PubChem (CID 43172446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).