2-[[4-[5-(diethylamino)pentan-2-yl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C14H26N4O2S — CID 43149433

IUPAC2-[[4-[5-(diethylamino)pentan-2-yl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCN(CC)CCCC(C)n1c(C)nnc1SCC(=O)O
InChIInChI=1S/C14H26N4O2S/c1-5-17(6-2)9-7-8-11(3)18-12(4)15-16-14(18)21-10-13(19)20/h11H,5-10H2,1-4H3,(H,19,20)
InChIKeyMHMIZVLYHVSICD-UHFFFAOYSA-N
MW314.46 g/mol
LogP2.45
Rot. Bonds10

About 2-[[4-[5-(diethylamino)pentan-2-yl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-[5-(diethylamino)pentan-2-yl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 43149433) has the molecular formula C14H26N4O2S and a molecular weight of 314.46 g/mol. Its IUPAC name is 2-[[4-[5-(diethylamino)pentan-2-yl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[5-(diethylamino)pentan-2-yl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID43149433
Molecular FormulaC14H26N4O2S
Molecular Weight314.46 g/mol
Exact Mass314.18
IUPAC Name2-[[4-[5-(diethylamino)pentan-2-yl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCN(CC)CCCC(C)n1c(C)nnc1SCC(=O)O
InChIInChI=1S/C14H26N4O2S/c1-5-17(6-2)9-7-8-11(3)18-12(4)15-16-14(18)21-10-13(19)20/h11H,5-10H2,1-4H3,(H,19,20)
InChIKeyMHMIZVLYHVSICD-UHFFFAOYSA-N
XLogP2.45
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.46
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[5-(diethylamino)pentan-2-yl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[(4-butan-2-yl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 43149452
2-[[4-[5-(diethylamino)pentan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43148549
2-[[5-methyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43149445
2-[[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065460
2-[1-[3-(diethylamino)propyl]tetrazol-5-yl]sulfanylacetic acid
CID 29070562
2-[[5-methyl-4-(1-thiophen-3-ylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61474743
2-[[4-[1-(dimethylamino)propan-2-yl]-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 82950730
2-(1-heptan-2-yl-5-methylimidazol-2-yl)sulfanylacetic acid
CID 81337398
2-(5-methyl-1-octan-2-ylimidazol-2-yl)sulfanylacetic acid
CID 81336633
2-[[4-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79241971
2-[[4-(4-methoxybutan-2-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64605295
2-[(5-methyl-4-pentyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 29074632

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-(diethylamino)pentan-2-yl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[5-(diethylamino)pentan-2-yl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 43149433) is 2-[[4-[5-(diethylamino)pentan-2-yl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[5-(diethylamino)pentan-2-yl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[5-(diethylamino)pentan-2-yl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCN(CC)CCCC(C)n1c(C)nnc1SCC(=O)O.
What is the InChIKey of 2-[[4-[5-(diethylamino)pentan-2-yl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is MHMIZVLYHVSICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O2S/c1-5-17(6-2)9-7-8-11(3)18-12(4)15-16-14(18)21-10-13(19)20/h11H,5-10H2,1-4H3,(H,19,20).
What are the key properties of 2-[[4-[5-(diethylamino)pentan-2-yl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-[5-(diethylamino)pentan-2-yl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 314.46 g/mol, XLogP of 2.45, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-(diethylamino)pentan-2-yl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 43149433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).