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

C13H23N5O2S — CID 63635192

IUPAC2-[[4-ethyl-5-(3-ethyl-4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCC1CN(c2nnc(SCC(=O)O)n2CC)CCN1C
InChIInChI=1S/C13H23N5O2S/c1-4-10-8-17(7-6-16(10)3)12-14-15-13(18(12)5-2)21-9-11(19)20/h10H,4-9H2,1-3H3,(H,19,20)
InChIKeyGPIDRWODLRWDFH-UHFFFAOYSA-N
MW313.43 g/mol
LogP1.01
Rot. Bonds6

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

2-[[4-ethyl-5-(3-ethyl-4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 63635192) has the molecular formula C13H23N5O2S and a molecular weight of 313.43 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(3-ethyl-4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-ethyl-5-(3-ethyl-4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID63635192
Molecular FormulaC13H23N5O2S
Molecular Weight313.43 g/mol
Exact Mass313.16
IUPAC Name2-[[4-ethyl-5-(3-ethyl-4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCC1CN(c2nnc(SCC(=O)O)n2CC)CCN1C
InChIInChI=1S/C13H23N5O2S/c1-4-10-8-17(7-6-16(10)3)12-14-15-13(18(12)5-2)21-9-11(19)20/h10H,4-9H2,1-3H3,(H,19,20)
InChIKeyGPIDRWODLRWDFH-UHFFFAOYSA-N
XLogP1.01
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(3-ethyl-4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-ethyl-5-(3-ethyl-4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 63635192) is 2-[[4-ethyl-5-(3-ethyl-4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-ethyl-5-(3-ethyl-4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-ethyl-5-(3-ethyl-4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCC1CN(c2nnc(SCC(=O)O)n2CC)CCN1C.
What is the InChIKey of 2-[[4-ethyl-5-(3-ethyl-4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is GPIDRWODLRWDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2S/c1-4-10-8-17(7-6-16(10)3)12-14-15-13(18(12)5-2)21-9-11(19)20/h10H,4-9H2,1-3H3,(H,19,20).
What are the key properties of 2-[[4-ethyl-5-(3-ethyl-4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-ethyl-5-(3-ethyl-4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 313.43 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(3-ethyl-4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 63635192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).