2-[[4-[2-[di(propan-2-yl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C12H22N4O2S — CID 29065098

IUPAC2-[[4-[2-[di(propan-2-yl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)N(CCn1cnnc1SCC(=O)O)C(C)C
InChIInChI=1S/C12H22N4O2S/c1-9(2)16(10(3)4)6-5-15-8-13-14-12(15)19-7-11(17)18/h8-10H,5-7H2,1-4H3,(H,17,18)
InChIKeyWUZSDYAPMSBPLZ-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.57
Rot. Bonds8

About 2-[[4-[2-[di(propan-2-yl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-[2-[di(propan-2-yl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 29065098) has the molecular formula C12H22N4O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-[[4-[2-[di(propan-2-yl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[2-[di(propan-2-yl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID29065098
Molecular FormulaC12H22N4O2S
Molecular Weight286.40 g/mol
Exact Mass286.15
IUPAC Name2-[[4-[2-[di(propan-2-yl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)N(CCn1cnnc1SCC(=O)O)C(C)C
InChIInChI=1S/C12H22N4O2S/c1-9(2)16(10(3)4)6-5-15-8-13-14-12(15)19-7-11(17)18/h8-10H,5-7H2,1-4H3,(H,17,18)
InChIKeyWUZSDYAPMSBPLZ-UHFFFAOYSA-N
XLogP1.57
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[di(propan-2-yl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[2-[di(propan-2-yl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 29065098) is 2-[[4-[2-[di(propan-2-yl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[2-[di(propan-2-yl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[2-[di(propan-2-yl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(C)N(CCn1cnnc1SCC(=O)O)C(C)C.
What is the InChIKey of 2-[[4-[2-[di(propan-2-yl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is WUZSDYAPMSBPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2S/c1-9(2)16(10(3)4)6-5-15-8-13-14-12(15)19-7-11(17)18/h8-10H,5-7H2,1-4H3,(H,17,18).
What are the key properties of 2-[[4-[2-[di(propan-2-yl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-[2-[di(propan-2-yl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 286.40 g/mol, XLogP of 1.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[di(propan-2-yl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 29065098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).