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

C14H23N3O2S — CID 43370573

IUPAC2-[[4-(3-methylcyclohexyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC1CCCC(n2c(SCC(=O)O)nnc2C(C)C)C1
InChIInChI=1S/C14H23N3O2S/c1-9(2)13-15-16-14(20-8-12(18)19)17(13)11-6-4-5-10(3)7-11/h9-11H,4-8H2,1-3H3,(H,18,19)
InChIKeyTZYDCGJWFQMARN-UHFFFAOYSA-N
MW297.42 g/mol
LogP3.33
Rot. Bonds5

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

2-[[4-(3-methylcyclohexyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 43370573) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 2-[[4-(3-methylcyclohexyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(3-methylcyclohexyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID43370573
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name2-[[4-(3-methylcyclohexyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC1CCCC(n2c(SCC(=O)O)nnc2C(C)C)C1
InChIInChI=1S/C14H23N3O2S/c1-9(2)13-15-16-14(20-8-12(18)19)17(13)11-6-4-5-10(3)7-11/h9-11H,4-8H2,1-3H3,(H,18,19)
InChIKeyTZYDCGJWFQMARN-UHFFFAOYSA-N
XLogP3.33
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methylcyclohexyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(3-methylcyclohexyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 43370573) is 2-[[4-(3-methylcyclohexyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(3-methylcyclohexyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(3-methylcyclohexyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC1CCCC(n2c(SCC(=O)O)nnc2C(C)C)C1.
What is the InChIKey of 2-[[4-(3-methylcyclohexyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is TZYDCGJWFQMARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-9(2)13-15-16-14(20-8-12(18)19)17(13)11-6-4-5-10(3)7-11/h9-11H,4-8H2,1-3H3,(H,18,19).
What are the key properties of 2-[[4-(3-methylcyclohexyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(3-methylcyclohexyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 297.42 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methylcyclohexyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 43370573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).