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

C9H16N4O2S — CID 29065392

IUPAC2-[[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCN(C)CCCn1cnnc1SCC(=O)O
InChIInChI=1S/C9H16N4O2S/c1-12(2)4-3-5-13-7-10-11-9(13)16-6-8(14)15/h7H,3-6H2,1-2H3,(H,14,15)
InChIKeyFVZHORNDNNEGSY-UHFFFAOYSA-N
MW244.32 g/mol
LogP0.41
Rot. Bonds7

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

2-[[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 29065392) has the molecular formula C9H16N4O2S and a molecular weight of 244.32 g/mol. Its IUPAC name is 2-[[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID29065392
Molecular FormulaC9H16N4O2S
Molecular Weight244.32 g/mol
Exact Mass244.10
IUPAC Name2-[[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCN(C)CCCn1cnnc1SCC(=O)O
InChIInChI=1S/C9H16N4O2S/c1-12(2)4-3-5-13-7-10-11-9(13)16-6-8(14)15/h7H,3-6H2,1-2H3,(H,14,15)
InChIKeyFVZHORNDNNEGSY-UHFFFAOYSA-N
XLogP0.41
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 29065392) is 2-[[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CN(C)CCCn1cnnc1SCC(=O)O.
What is the InChIKey of 2-[[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is FVZHORNDNNEGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2S/c1-12(2)4-3-5-13-7-10-11-9(13)16-6-8(14)15/h7H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 2-[[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 244.32 g/mol, XLogP of 0.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 29065392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).