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

C15H25N3O2S — CID 64742632

IUPAC2-[[4-(3-ethylcyclohexyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCC1CCCC(n2c(SCC(=O)O)nnc2C(C)C)C1
InChIInChI=1S/C15H25N3O2S/c1-4-11-6-5-7-12(8-11)18-14(10(2)3)16-17-15(18)21-9-13(19)20/h10-12H,4-9H2,1-3H3,(H,19,20)
InChIKeyKNQKMFUOQVAPFA-UHFFFAOYSA-N
MW311.45 g/mol
LogP3.72
Rot. Bonds6

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

2-[[4-(3-ethylcyclohexyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 64742632) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is 2-[[4-(3-ethylcyclohexyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(3-ethylcyclohexyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID64742632
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Name2-[[4-(3-ethylcyclohexyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCC1CCCC(n2c(SCC(=O)O)nnc2C(C)C)C1
InChIInChI=1S/C15H25N3O2S/c1-4-11-6-5-7-12(8-11)18-14(10(2)3)16-17-15(18)21-9-13(19)20/h10-12H,4-9H2,1-3H3,(H,19,20)
InChIKeyKNQKMFUOQVAPFA-UHFFFAOYSA-N
XLogP3.72
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-ethylcyclohexyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(3-ethylcyclohexyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 64742632) is 2-[[4-(3-ethylcyclohexyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(3-ethylcyclohexyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(3-ethylcyclohexyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCC1CCCC(n2c(SCC(=O)O)nnc2C(C)C)C1.
What is the InChIKey of 2-[[4-(3-ethylcyclohexyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is KNQKMFUOQVAPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-4-11-6-5-7-12(8-11)18-14(10(2)3)16-17-15(18)21-9-13(19)20/h10-12H,4-9H2,1-3H3,(H,19,20).
What are the key properties of 2-[[4-(3-ethylcyclohexyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(3-ethylcyclohexyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 311.45 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-ethylcyclohexyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 64742632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).