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

C11H14ClN5O2S — CID 19619580

IUPAC2-[[5-[(4-chloro-3-methylpyrazol-1-yl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCn1c(Cn2cc(Cl)c(C)n2)nnc1SCC(=O)O
InChIInChI=1S/C11H14ClN5O2S/c1-3-17-9(5-16-4-8(12)7(2)15-16)13-14-11(17)20-6-10(18)19/h4H,3,5-6H2,1-2H3,(H,18,19)
InChIKeyXJSJACCYYJMQJZ-UHFFFAOYSA-N
MW315.79 g/mol
LogP1.68
Rot. Bonds6

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

2-[[5-[(4-chloro-3-methylpyrazol-1-yl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 19619580) has the molecular formula C11H14ClN5O2S and a molecular weight of 315.79 g/mol. Its IUPAC name is 2-[[5-[(4-chloro-3-methylpyrazol-1-yl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[(4-chloro-3-methylpyrazol-1-yl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID19619580
Molecular FormulaC11H14ClN5O2S
Molecular Weight315.79 g/mol
Exact Mass315.06
IUPAC Name2-[[5-[(4-chloro-3-methylpyrazol-1-yl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCn1c(Cn2cc(Cl)c(C)n2)nnc1SCC(=O)O
InChIInChI=1S/C11H14ClN5O2S/c1-3-17-9(5-16-4-8(12)7(2)15-16)13-14-11(17)20-6-10(18)19/h4H,3,5-6H2,1-2H3,(H,18,19)
InChIKeyXJSJACCYYJMQJZ-UHFFFAOYSA-N
XLogP1.68
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.79
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chloro-3-methylpyrazol-1-yl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[(4-chloro-3-methylpyrazol-1-yl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 19619580) is 2-[[5-[(4-chloro-3-methylpyrazol-1-yl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[(4-chloro-3-methylpyrazol-1-yl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[(4-chloro-3-methylpyrazol-1-yl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCn1c(Cn2cc(Cl)c(C)n2)nnc1SCC(=O)O.
What is the InChIKey of 2-[[5-[(4-chloro-3-methylpyrazol-1-yl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is XJSJACCYYJMQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN5O2S/c1-3-17-9(5-16-4-8(12)7(2)15-16)13-14-11(17)20-6-10(18)19/h4H,3,5-6H2,1-2H3,(H,18,19).
What are the key properties of 2-[[5-[(4-chloro-3-methylpyrazol-1-yl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[(4-chloro-3-methylpyrazol-1-yl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 315.79 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chloro-3-methylpyrazol-1-yl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 19619580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).