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

C14H23N3O2S — CID 43370574

IUPAC2-[[4-(3-methylcyclohexyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCc1nnc(SCC(=O)O)n1C1CCCC(C)C1
InChIInChI=1S/C14H23N3O2S/c1-3-5-12-15-16-14(20-9-13(18)19)17(12)11-7-4-6-10(2)8-11/h10-11H,3-9H2,1-2H3,(H,18,19)
InChIKeyRLOYSSHNHPOSNI-UHFFFAOYSA-N
MW297.42 g/mol
LogP3.16
Rot. Bonds6

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

2-[[4-(3-methylcyclohexyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 43370574) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 2-[[4-(3-methylcyclohexyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(3-methylcyclohexyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID43370574
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name2-[[4-(3-methylcyclohexyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCc1nnc(SCC(=O)O)n1C1CCCC(C)C1
InChIInChI=1S/C14H23N3O2S/c1-3-5-12-15-16-14(20-9-13(18)19)17(12)11-7-4-6-10(2)8-11/h10-11H,3-9H2,1-2H3,(H,18,19)
InChIKeyRLOYSSHNHPOSNI-UHFFFAOYSA-N
XLogP3.16
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 53.16
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-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(3-methylcyclohexyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 43370574) is 2-[[4-(3-methylcyclohexyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(3-methylcyclohexyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(3-methylcyclohexyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCCc1nnc(SCC(=O)O)n1C1CCCC(C)C1.
What is the InChIKey of 2-[[4-(3-methylcyclohexyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is RLOYSSHNHPOSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-3-5-12-15-16-14(20-9-13(18)19)17(12)11-7-4-6-10(2)8-11/h10-11H,3-9H2,1-2H3,(H,18,19).
What are the key properties of 2-[[4-(3-methylcyclohexyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(3-methylcyclohexyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 297.42 g/mol, XLogP of 3.16, 6 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-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 43370574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).