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

C14H23N3O2S — CID 114458290

IUPAC2-[[5-(cycloheptylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCn1c(CC2CCCCCC2)nnc1SCC(=O)O
InChIInChI=1S/C14H23N3O2S/c1-2-17-12(9-11-7-5-3-4-6-8-11)15-16-14(17)20-10-13(18)19/h11H,2-10H2,1H3,(H,18,19)
InChIKeyDMGJYBBXFJSWOP-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.99
Rot. Bonds6

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

2-[[5-(cycloheptylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 114458290) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 2-[[5-(cycloheptylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(cycloheptylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID114458290
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name2-[[5-(cycloheptylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCn1c(CC2CCCCCC2)nnc1SCC(=O)O
InChIInChI=1S/C14H23N3O2S/c1-2-17-12(9-11-7-5-3-4-6-8-11)15-16-14(17)20-10-13(18)19/h11H,2-10H2,1H3,(H,18,19)
InChIKeyDMGJYBBXFJSWOP-UHFFFAOYSA-N
XLogP2.99
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 ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(cyclohexylmethyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43371621
2-[[4-tert-butyl-5-(cyclopentylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392344
2-[[5-(cyclohexylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 91484468
2-[[5-[cyclohexyl(methyl)amino]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43645902
methyl 2-[[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 17303381
2-[[4-(3-cyclopentylpropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106007494
2-[[4-(cyclopentylmethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43371224
2-[[4-ethyl-5-(2-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114875273
methyl 2-[[2-[[5-(cyclohexylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 17304003
2-[[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 17263715
2-[(5-cyclohexyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 113300804
2-[(4-cyclooctyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 29074587

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(cycloheptylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(cycloheptylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 114458290) is 2-[[5-(cycloheptylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(cycloheptylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(cycloheptylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCn1c(CC2CCCCCC2)nnc1SCC(=O)O.
What is the InChIKey of 2-[[5-(cycloheptylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is DMGJYBBXFJSWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-2-17-12(9-11-7-5-3-4-6-8-11)15-16-14(17)20-10-13(18)19/h11H,2-10H2,1H3,(H,18,19).
What are the key properties of 2-[[5-(cycloheptylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(cycloheptylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 297.42 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(cycloheptylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 114458290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).