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

C12H19N3O2S2 — CID 113300815

IUPAC2-[[4-propyl-5-(thian-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCn1c(SCC(=O)O)nnc1C1CCCCS1
InChIInChI=1S/C12H19N3O2S2/c1-2-6-15-11(9-5-3-4-7-18-9)13-14-12(15)19-8-10(16)17/h9H,2-8H2,1H3,(H,16,17)
InChIKeyNTDGGCMOKOSOHW-UHFFFAOYSA-N
MW301.44 g/mol
LogP2.82
Rot. Bonds6

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

2-[[4-propyl-5-(thian-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 113300815) has the molecular formula C12H19N3O2S2 and a molecular weight of 301.44 g/mol. Its IUPAC name is 2-[[4-propyl-5-(thian-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-propyl-5-(thian-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID113300815
Molecular FormulaC12H19N3O2S2
Molecular Weight301.44 g/mol
Exact Mass301.09
IUPAC Name2-[[4-propyl-5-(thian-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCn1c(SCC(=O)O)nnc1C1CCCCS1
InChIInChI=1S/C12H19N3O2S2/c1-2-6-15-11(9-5-3-4-7-18-9)13-14-12(15)19-8-10(16)17/h9H,2-8H2,1H3,(H,16,17)
InChIKeyNTDGGCMOKOSOHW-UHFFFAOYSA-N
XLogP2.82
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-propyl-5-(thian-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[(5-cyclohexyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 113300804
2-[(5-cyclopropyl-4-octyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115569085
2-[[5-cyclopentyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300902
2-[[5-[cyclopentyl(methyl)amino]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43646021
2-[[5-cyclopropyl-4-(3-methylsulfanylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63960382
2-[[5-(1,4-dioxan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392731
2-[[5-cyclobutyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300898
2-[[5-(2-ethylpyrrolidin-1-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 60974336
2-[[5-(3-methylpyrrolidin-1-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61224839
2-[[5-cyclopropyl-4-(3-ethylpentan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 65038835
2-[[5-[(1S)-1-hydroxyethyl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392786
2-[[5-cyclopropyl-4-(2,3-dimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64597997

Frequently Asked Questions

What is the IUPAC name of 2-[[4-propyl-5-(thian-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-propyl-5-(thian-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 113300815) is 2-[[4-propyl-5-(thian-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-propyl-5-(thian-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-propyl-5-(thian-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCCn1c(SCC(=O)O)nnc1C1CCCCS1.
What is the InChIKey of 2-[[4-propyl-5-(thian-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is NTDGGCMOKOSOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S2/c1-2-6-15-11(9-5-3-4-7-18-9)13-14-12(15)19-8-10(16)17/h9H,2-8H2,1H3,(H,16,17).
What are the key properties of 2-[[4-propyl-5-(thian-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-propyl-5-(thian-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 301.44 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-propyl-5-(thian-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 113300815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).