2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid

C10H16N4O2S — CID 932758

IUPAC2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESNn1c(SCC(=O)O)nnc1C1CCCCC1
InChIInChI=1S/C10H16N4O2S/c11-14-9(7-4-2-1-3-5-7)12-13-10(14)17-6-8(15)16/h7H,1-6,11H2,(H,15,16)
InChIKeyKNMIWOVWBTUIMK-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.22
Rot. Bonds4

About 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid

2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (PubChem CID 932758) has the molecular formula C10H16N4O2S and a molecular weight of 256.33 g/mol. Its IUPAC name is 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
PubChem CID932758
Molecular FormulaC10H16N4O2S
Molecular Weight256.33 g/mol
Exact Mass256.10
IUPAC Name2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESNn1c(SCC(=O)O)nnc1C1CCCCC1
InChIInChI=1S/C10H16N4O2S/c11-14-9(7-4-2-1-3-5-7)12-13-10(14)17-6-8(15)16/h7H,1-6,11H2,(H,15,16)
InChIKeyKNMIWOVWBTUIMK-UHFFFAOYSA-N
XLogP1.22
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (CID 932758) is 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is Nn1c(SCC(=O)O)nnc1C1CCCCC1.
What is the InChIKey of 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The InChIKey is KNMIWOVWBTUIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2S/c11-14-9(7-4-2-1-3-5-7)12-13-10(14)17-6-8(15)16/h7H,1-6,11H2,(H,15,16).
What are the key properties of 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid has a molecular weight of 256.33 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is sourced from PubChem (CID 932758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).