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

C11H20N4O2S — CID 29065420

IUPAC2-[[4-[3-(diethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCN(CC)CCCn1cnnc1SCC(=O)O
InChIInChI=1S/C11H20N4O2S/c1-3-14(4-2)6-5-7-15-9-12-13-11(15)18-8-10(16)17/h9H,3-8H2,1-2H3,(H,16,17)
InChIKeyCBLNMKMBLZZANZ-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.19
Rot. Bonds9

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

2-[[4-[3-(diethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 29065420) has the molecular formula C11H20N4O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-[[4-[3-(diethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[3-(diethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID29065420
Molecular FormulaC11H20N4O2S
Molecular Weight272.37 g/mol
Exact Mass272.13
IUPAC Name2-[[4-[3-(diethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCN(CC)CCCn1cnnc1SCC(=O)O
InChIInChI=1S/C11H20N4O2S/c1-3-14(4-2)6-5-7-15-9-12-13-11(15)18-8-10(16)17/h9H,3-8H2,1-2H3,(H,16,17)
InChIKeyCBLNMKMBLZZANZ-UHFFFAOYSA-N
XLogP1.19
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(diethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[3-(diethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 29065420) is 2-[[4-[3-(diethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[3-(diethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[3-(diethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCN(CC)CCCn1cnnc1SCC(=O)O.
What is the InChIKey of 2-[[4-[3-(diethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is CBLNMKMBLZZANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2S/c1-3-14(4-2)6-5-7-15-9-12-13-11(15)18-8-10(16)17/h9H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 2-[[4-[3-(diethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-[3-(diethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 272.37 g/mol, XLogP of 1.19, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(diethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 29065420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).