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

C12H19N5O2S — CID 83017943

IUPAC2-[[5-cyclopropyl-4-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCN1CCN(n2c(SCC(=O)O)nnc2C2CC2)CC1
InChIInChI=1S/C12H19N5O2S/c1-15-4-6-16(7-5-15)17-11(9-2-3-9)13-14-12(17)20-8-10(18)19/h9H,2-8H2,1H3,(H,18,19)
InChIKeyJOLQSEOTFGOTDU-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.22
Rot. Bonds5

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

2-[[5-cyclopropyl-4-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 83017943) has the molecular formula C12H19N5O2S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-[[5-cyclopropyl-4-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-cyclopropyl-4-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID83017943
Molecular FormulaC12H19N5O2S
Molecular Weight297.38 g/mol
Exact Mass297.13
IUPAC Name2-[[5-cyclopropyl-4-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCN1CCN(n2c(SCC(=O)O)nnc2C2CC2)CC1
InChIInChI=1S/C12H19N5O2S/c1-15-4-6-16(7-5-15)17-11(9-2-3-9)13-14-12(17)20-8-10(18)19/h9H,2-8H2,1H3,(H,18,19)
InChIKeyJOLQSEOTFGOTDU-UHFFFAOYSA-N
XLogP0.22
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyclopropyl-4-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-cyclopropyl-4-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 83017943) is 2-[[5-cyclopropyl-4-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-cyclopropyl-4-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-cyclopropyl-4-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CN1CCN(n2c(SCC(=O)O)nnc2C2CC2)CC1.
What is the InChIKey of 2-[[5-cyclopropyl-4-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is JOLQSEOTFGOTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2S/c1-15-4-6-16(7-5-15)17-11(9-2-3-9)13-14-12(17)20-8-10(18)19/h9H,2-8H2,1H3,(H,18,19).
What are the key properties of 2-[[5-cyclopropyl-4-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-cyclopropyl-4-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 297.38 g/mol, XLogP of 0.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyclopropyl-4-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 83017943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).