2-[[4-[[1-(dimethylamino)cyclobutyl]methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C14H24N4O2S — CID 105419253

IUPAC2-[[4-[[1-(dimethylamino)cyclobutyl]methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCc1nnc(SCC(=O)O)n1CC1(N(C)C)CCC1
InChIInChI=1S/C14H24N4O2S/c1-4-6-11-15-16-13(21-9-12(19)20)18(11)10-14(17(2)3)7-5-8-14/h4-10H2,1-3H3,(H,19,20)
InChIKeyXMGBWYPYGNYWNY-UHFFFAOYSA-N
MW312.44 g/mol
LogP1.89
Rot. Bonds8

About 2-[[4-[[1-(dimethylamino)cyclobutyl]methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-[[1-(dimethylamino)cyclobutyl]methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 105419253) has the molecular formula C14H24N4O2S and a molecular weight of 312.44 g/mol. Its IUPAC name is 2-[[4-[[1-(dimethylamino)cyclobutyl]methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[[1-(dimethylamino)cyclobutyl]methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID105419253
Molecular FormulaC14H24N4O2S
Molecular Weight312.44 g/mol
Exact Mass312.16
IUPAC Name2-[[4-[[1-(dimethylamino)cyclobutyl]methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCc1nnc(SCC(=O)O)n1CC1(N(C)C)CCC1
InChIInChI=1S/C14H24N4O2S/c1-4-6-11-15-16-13(21-9-12(19)20)18(11)10-14(17(2)3)7-5-8-14/h4-10H2,1-3H3,(H,19,20)
InChIKeyXMGBWYPYGNYWNY-UHFFFAOYSA-N
XLogP1.89
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[4-[[1-(dimethylamino)cyclobutyl]methyl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 105419251
2-[[4-[[1-(dimethylamino)cyclopentyl]methyl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83112189
2-[[4-(2,3-dimethylbutyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64597798
2-[[4-(3-cyclopentylpropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106007494
2-[[4-(3-methoxy-3-oxopropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61293909
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-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43330875
2-[[4-(2-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 102699271
2-[[4-(2-methylbutan-2-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075321
2-[[5-propyl-4-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106431328
2-[[5-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 105416160

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[1-(dimethylamino)cyclobutyl]methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[[1-(dimethylamino)cyclobutyl]methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 105419253) is 2-[[4-[[1-(dimethylamino)cyclobutyl]methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[[1-(dimethylamino)cyclobutyl]methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[[1-(dimethylamino)cyclobutyl]methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCCc1nnc(SCC(=O)O)n1CC1(N(C)C)CCC1.
What is the InChIKey of 2-[[4-[[1-(dimethylamino)cyclobutyl]methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is XMGBWYPYGNYWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2S/c1-4-6-11-15-16-13(21-9-12(19)20)18(11)10-14(17(2)3)7-5-8-14/h4-10H2,1-3H3,(H,19,20).
What are the key properties of 2-[[4-[[1-(dimethylamino)cyclobutyl]methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-[[1-(dimethylamino)cyclobutyl]methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 312.44 g/mol, XLogP of 1.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[1-(dimethylamino)cyclobutyl]methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 105419253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).