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

C10H17N3O2S — CID 29074632

IUPAC2-[(5-methyl-4-pentyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESCCCCCn1c(C)nnc1SCC(=O)O
InChIInChI=1S/C10H17N3O2S/c1-3-4-5-6-13-8(2)11-12-10(13)16-7-9(14)15/h3-7H2,1-2H3,(H,14,15)
InChIKeyKNLBBUKZMSWQSV-UHFFFAOYSA-N
MW243.33 g/mol
LogP1.95
Rot. Bonds7

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

2-[(5-methyl-4-pentyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (PubChem CID 29074632) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is 2-[(5-methyl-4-pentyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(5-methyl-4-pentyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
PubChem CID29074632
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC Name2-[(5-methyl-4-pentyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESCCCCCn1c(C)nnc1SCC(=O)O
InChIInChI=1S/C10H17N3O2S/c1-3-4-5-6-13-8(2)11-12-10(13)16-7-9(14)15/h3-7H2,1-2H3,(H,14,15)
InChIKeyKNLBBUKZMSWQSV-UHFFFAOYSA-N
XLogP1.95
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(3-ethoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075420
2-[(4-octyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115569089
2-[(5-cyclopropyl-4-octyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115569085
2-[[4-[2-(methanesulfonamido)ethyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43546229
2-[[4-(2,2-difluoroethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115407736
ethyl 2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 19716000
2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 4713572
4-butyl-3-methyl-5-methylsulfanyl-1,2,4-triazole
CID 23459247
2-[[5-methyl-4-(2-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075325
2-[[4-(5-amino-5-oxopentyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106239894
2-[[4-(cyclopentylmethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43371224
2-[[4-(2-methylpropyl)-5-pentyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300891

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-4-pentyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(5-methyl-4-pentyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (CID 29074632) is 2-[(5-methyl-4-pentyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(5-methyl-4-pentyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(5-methyl-4-pentyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is CCCCCn1c(C)nnc1SCC(=O)O.
What is the InChIKey of 2-[(5-methyl-4-pentyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The InChIKey is KNLBBUKZMSWQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S/c1-3-4-5-6-13-8(2)11-12-10(13)16-7-9(14)15/h3-7H2,1-2H3,(H,14,15).
What are the key properties of 2-[(5-methyl-4-pentyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
2-[(5-methyl-4-pentyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid has a molecular weight of 243.33 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-4-pentyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is sourced from PubChem (CID 29074632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).