cis-(1S,3R)-3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid

C13H20N4O3S — CID 120676940

About cis-(1S,3R)-3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid

cis-(1S,3R)-3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 120676940) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1S,3R)-3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid
• PubChem CID: 120676940
• Molecular Formula: C13H20N4O3S
• Molecular Weight: 312.40 g/mol
• Exact Mass: 312.13
• IUPAC Name: cis-(1S,3R)-3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid
• SMILES: CC(C)n1cnnc1SCC(=O)N[C@@H]1CC[C@H](C(=O)O)C1
• InChI: InChI=1S/C13H20N4O3S/c1-8(2)17-7-14-16-13(17)21-6-11(18)15-10-4-3-9(5-10)12(19)20/h7-10H,3-6H2,1-2H3,(H,15,18)(H,19,20)/t9-,10+/m0/s1
• InChIKey: LOORBZIZUOWMPQ-VHSXEESVSA-N
• XLogP: 1.32
• TPSA: 97.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	312.40
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid?

The IUPAC name of cis-(1S,3R)-3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid (CID 120676940) is cis-(1S,3R)-3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid.

What is the SMILES notation for cis-(1S,3R)-3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid?

The canonical SMILES for cis-(1S,3R)-3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid is CC(C)n1cnnc1SCC(=O)N[C@@H]1CC[C@H](C(=O)O)C1.

What is the InChIKey of cis-(1S,3R)-3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid?

The InChIKey is LOORBZIZUOWMPQ-VHSXEESVSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-8(2)17-7-14-16-13(17)21-6-11(18)15-10-4-3-9(5-10)12(19)20/h7-10H,3-6H2,1-2H3,(H,15,18)(H,19,20)/t9-,10+/m0/s1.

What are the key properties of cis-(1S,3R)-3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid?

cis-(1S,3R)-3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 312.40 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,3R)-3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120676940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).