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

C14H23N3O2S — CID 107414219

IUPAC2-[[4-[(3-methylcyclopentyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC1CCC(Cn2c(SCC(=O)O)nnc2C(C)C)C1
InChIInChI=1S/C14H23N3O2S/c1-9(2)13-15-16-14(20-8-12(18)19)17(13)7-11-5-4-10(3)6-11/h9-11H,4-8H2,1-3H3,(H,18,19)
InChIKeyRIFDJZVXYRXNAZ-UHFFFAOYSA-N
MW297.42 g/mol
LogP3.01
Rot. Bonds6

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

2-[[4-[(3-methylcyclopentyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 107414219) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 2-[[4-[(3-methylcyclopentyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[(3-methylcyclopentyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID107414219
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name2-[[4-[(3-methylcyclopentyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC1CCC(Cn2c(SCC(=O)O)nnc2C(C)C)C1
InChIInChI=1S/C14H23N3O2S/c1-9(2)13-15-16-14(20-8-12(18)19)17(13)7-11-5-4-10(3)6-11/h9-11H,4-8H2,1-3H3,(H,18,19)
InChIKeyRIFDJZVXYRXNAZ-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[(3-methylcyclopentyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-[(1,1-dioxothiolan-3-yl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62131091
2-[[4-(2-cyclopentylethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 60920061
2-[[4-[2-(cyclopropylamino)-2-oxoethyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43568490
2-[(4-octyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115569089
2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 25473323
2-[[5-propan-2-yl-4-(3-propoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 82943754
2-[[4-[2-(dimethylamino)ethyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074361
2-[[4-(2-carbamoyloxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83203424
2-[[4-(2-ethylhexyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107816843
2-[[5-(2,4-dimethylpiperidin-1-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62331825
2-[[4-(cyclopentylmethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43371224
2-[[4-(1-cyclohexylethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62405251

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-methylcyclopentyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[(3-methylcyclopentyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 107414219) is 2-[[4-[(3-methylcyclopentyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[(3-methylcyclopentyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[(3-methylcyclopentyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC1CCC(Cn2c(SCC(=O)O)nnc2C(C)C)C1.
What is the InChIKey of 2-[[4-[(3-methylcyclopentyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is RIFDJZVXYRXNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-9(2)13-15-16-14(20-8-12(18)19)17(13)7-11-5-4-10(3)6-11/h9-11H,4-8H2,1-3H3,(H,18,19).
What are the key properties of 2-[[4-[(3-methylcyclopentyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-[(3-methylcyclopentyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 297.42 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3-methylcyclopentyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 107414219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).