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

C11H17N3O2S — CID 43371224

IUPAC2-[[4-(cyclopentylmethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1nnc(SCC(=O)O)n1CC1CCCC1
InChIInChI=1S/C11H17N3O2S/c1-8-12-13-11(17-7-10(15)16)14(8)6-9-4-2-3-5-9/h9H,2-7H2,1H3,(H,15,16)
InChIKeyOCSAZGSBFATFSR-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.95
Rot. Bonds5

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

2-[[4-(cyclopentylmethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 43371224) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-[[4-(cyclopentylmethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(cyclopentylmethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID43371224
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name2-[[4-(cyclopentylmethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1nnc(SCC(=O)O)n1CC1CCCC1
InChIInChI=1S/C11H17N3O2S/c1-8-12-13-11(17-7-10(15)16)14(8)6-9-4-2-3-5-9/h9H,2-7H2,1H3,(H,15,16)
InChIKeyOCSAZGSBFATFSR-UHFFFAOYSA-N
XLogP1.95
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.95
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-[[5-methyl-4-[(1-methylpyrrolidin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106019404
2-[[5-(cycloheptylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114458290
2-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79083432
2-[[4-(3-ethoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075420
2-[[4-(2-cyclopentylethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 60920061
2-[[4-(2,2-difluoroethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115407736
2-[(5-methyl-4-pentyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 29074632
2-[3-(cyclopentylmethyl)-6-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 79279614
2-[[4-(2,6-dimethylpiperidin-1-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83019266
2-[[5-methyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 864501
2-[5-tert-butyl-1-(cyclobutylmethyl)imidazol-2-yl]sulfanylacetic acid
CID 81337722

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(cyclopentylmethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(cyclopentylmethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 43371224) is 2-[[4-(cyclopentylmethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(cyclopentylmethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(cyclopentylmethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1nnc(SCC(=O)O)n1CC1CCCC1.
What is the InChIKey of 2-[[4-(cyclopentylmethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is OCSAZGSBFATFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-8-12-13-11(17-7-10(15)16)14(8)6-9-4-2-3-5-9/h9H,2-7H2,1H3,(H,15,16).
What are the key properties of 2-[[4-(cyclopentylmethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(cyclopentylmethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 255.34 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(cyclopentylmethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 43371224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).