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

C13H17N5O2S — CID 115990749

IUPAC2-[[5-cyclopropyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1nn(C)cc1Cn1c(SCC(=O)O)nnc1C1CC1
InChIInChI=1S/C13H17N5O2S/c1-8-10(5-17(2)16-8)6-18-12(9-3-4-9)14-15-13(18)21-7-11(19)20/h5,9H,3-4,6-7H2,1-2H3,(H,19,20)
InChIKeyFJVOOHYZTAMEIJ-UHFFFAOYSA-N
MW307.38 g/mol
LogP1.42
Rot. Bonds6

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

2-[[5-cyclopropyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 115990749) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-[[5-cyclopropyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-cyclopropyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID115990749
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC Name2-[[5-cyclopropyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1nn(C)cc1Cn1c(SCC(=O)O)nnc1C1CC1
InChIInChI=1S/C13H17N5O2S/c1-8-10(5-17(2)16-8)6-18-12(9-3-4-9)14-15-13(18)21-7-11(19)20/h5,9H,3-4,6-7H2,1-2H3,(H,19,20)
InChIKeyFJVOOHYZTAMEIJ-UHFFFAOYSA-N
XLogP1.42
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

2-[(5-cyclopropyl-4-octyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115569085
2-[[5-cyclopropyl-4-(3-methylsulfanylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63960382
2-[[5-cyclopropyl-4-[(5-ethylthiophen-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106007512
2-[[5-cyclopropyl-4-(2,3-dimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64597997
2-[(5-cyclohexyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 113300804
2-[[5-cyclopentyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300902
2-[[5-cyclobutyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300898
2-[[5-cyclopropyl-4-(4-ethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61470083
3-cyclopropyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione
CID 112670982
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 78785588
2-[[5-cyclopropyl-4-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83017943
3-[[2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-ethylamino]propanoic acid
CID 120516768

Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyclopropyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-cyclopropyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 115990749) is 2-[[5-cyclopropyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-cyclopropyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-cyclopropyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1nn(C)cc1Cn1c(SCC(=O)O)nnc1C1CC1.
What is the InChIKey of 2-[[5-cyclopropyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is FJVOOHYZTAMEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-8-10(5-17(2)16-8)6-18-12(9-3-4-9)14-15-13(18)21-7-11(19)20/h5,9H,3-4,6-7H2,1-2H3,(H,19,20).
What are the key properties of 2-[[5-cyclopropyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-cyclopropyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 307.38 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyclopropyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 115990749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).