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

C13H19N5O2S — CID 106034019

IUPAC2-[[4-[(1,5-dimethylpyrazol-4-yl)methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCc1nnc(SCC(=O)O)n1Cc1cnn(C)c1C
InChIInChI=1S/C13H19N5O2S/c1-4-5-11-15-16-13(21-8-12(19)20)18(11)7-10-6-14-17(3)9(10)2/h6H,4-5,7-8H2,1-3H3,(H,19,20)
InChIKeyXDECVKRAOPFQEY-UHFFFAOYSA-N
MW309.40 g/mol
LogP1.50
Rot. Bonds7

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

2-[[4-[(1,5-dimethylpyrazol-4-yl)methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 106034019) has the molecular formula C13H19N5O2S and a molecular weight of 309.40 g/mol. Its IUPAC name is 2-[[4-[(1,5-dimethylpyrazol-4-yl)methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[(1,5-dimethylpyrazol-4-yl)methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID106034019
Molecular FormulaC13H19N5O2S
Molecular Weight309.40 g/mol
Exact Mass309.13
IUPAC Name2-[[4-[(1,5-dimethylpyrazol-4-yl)methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCc1nnc(SCC(=O)O)n1Cc1cnn(C)c1C
InChIInChI=1S/C13H19N5O2S/c1-4-5-11-15-16-13(21-8-12(19)20)18(11)7-10-6-14-17(3)9(10)2/h6H,4-5,7-8H2,1-3H3,(H,19,20)
InChIKeyXDECVKRAOPFQEY-UHFFFAOYSA-N
XLogP1.50
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 106038658
2-[[4-[(1-methylimidazol-2-yl)methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63296106
2-[[5-propyl-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075150
2-[[4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63329977
2-[[4-(2,3-dimethylbutyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64597798
2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43330875
2-[[4-(3-methoxy-3-oxopropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61293909
2-[[5-propyl-4-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106431328
2-[[5-ethyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 60902600
2-[[4-propyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114040691
2-[[5-ethyl-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075220
2-[(4-benzyl-5-heptyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 2219924

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(1,5-dimethylpyrazol-4-yl)methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[(1,5-dimethylpyrazol-4-yl)methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 106034019) is 2-[[4-[(1,5-dimethylpyrazol-4-yl)methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[(1,5-dimethylpyrazol-4-yl)methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[(1,5-dimethylpyrazol-4-yl)methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCCc1nnc(SCC(=O)O)n1Cc1cnn(C)c1C.
What is the InChIKey of 2-[[4-[(1,5-dimethylpyrazol-4-yl)methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is XDECVKRAOPFQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2S/c1-4-5-11-15-16-13(21-8-12(19)20)18(11)7-10-6-14-17(3)9(10)2/h6H,4-5,7-8H2,1-3H3,(H,19,20).
What are the key properties of 2-[[4-[(1,5-dimethylpyrazol-4-yl)methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-[(1,5-dimethylpyrazol-4-yl)methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 309.40 g/mol, XLogP of 1.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(1,5-dimethylpyrazol-4-yl)methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 106034019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).