2-[[4-[2-(diethylazaniumyl)ethyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetate

C13H24N4O2S — CID 29075649

IUPAC2-[[4-[2-(diethylazaniumyl)ethyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCCc1nnc(SCC(=O)[O-])n1CC[NH+](CC)CC
InChIInChI=1S/C13H24N4O2S/c1-4-7-11-14-15-13(20-10-12(18)19)17(11)9-8-16(5-2)6-3/h4-10H2,1-3H3,(H,18,19)
InChIKeyQPKJTSSKVSWYFY-UHFFFAOYSA-N
MW300.43 g/mol
LogP-1.00
Rot. Bonds10

About 2-[[4-[2-(diethylazaniumyl)ethyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetate

2-[[4-[2-(diethylazaniumyl)ethyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 29075649) has the molecular formula C13H24N4O2S and a molecular weight of 300.43 g/mol. Its IUPAC name is 2-[[4-[2-(diethylazaniumyl)ethyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Name2-[[4-[2-(diethylazaniumyl)ethyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID29075649
Molecular FormulaC13H24N4O2S
Molecular Weight300.43 g/mol
Exact Mass300.16
IUPAC Name2-[[4-[2-(diethylazaniumyl)ethyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCCc1nnc(SCC(=O)[O-])n1CC[NH+](CC)CC
InChIInChI=1S/C13H24N4O2S/c1-4-7-11-14-15-13(20-10-12(18)19)17(11)9-8-16(5-2)6-3/h4-10H2,1-3H3,(H,18,19)
InChIKeyQPKJTSSKVSWYFY-UHFFFAOYSA-N
XLogP-1.00
TPSA75.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 5-1.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63329977
2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43330875
2-[[4-(3-methoxy-3-oxopropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61293909
2-[[4-(3-cyclopentylpropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106007494
2-[[5-propyl-4-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106431328
4-[3-(diethylazaniumyl)propyl]-5-propyl-1,2,4-triazole-3-thiolate
CID 29073214
2-[[4-(2,3-dimethylbutyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64597798
N'-acetyl-2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 1451294
2-[[4-[(1-methylimidazol-2-yl)methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63296106
2-[[4-(2-methyl-3-methylsulfanylpropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63958004
2-[[4-(2-methoxy-2-methylpropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113450472
2-[[4-(2-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 102699271

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(diethylazaniumyl)ethyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of 2-[[4-[2-(diethylazaniumyl)ethyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 29075649) is 2-[[4-[2-(diethylazaniumyl)ethyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for 2-[[4-[2-(diethylazaniumyl)ethyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for 2-[[4-[2-(diethylazaniumyl)ethyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetate is CCCc1nnc(SCC(=O)[O-])n1CC[NH+](CC)CC.
What is the InChIKey of 2-[[4-[2-(diethylazaniumyl)ethyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is QPKJTSSKVSWYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2S/c1-4-7-11-14-15-13(20-10-12(18)19)17(11)9-8-16(5-2)6-3/h4-10H2,1-3H3,(H,18,19).
What are the key properties of 2-[[4-[2-(diethylazaniumyl)ethyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
2-[[4-[2-(diethylazaniumyl)ethyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 300.43 g/mol, XLogP of -1.00, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(diethylazaniumyl)ethyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 29075649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).