2-[[5-(2,2-dimethylcyclopropyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C12H19N3O3S — CID 107002086

IUPAC2-[[5-(2,2-dimethylcyclopropyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOCCn1c(SCC(=O)O)nnc1C1CC1(C)C
InChIInChI=1S/C12H19N3O3S/c1-12(2)6-8(12)10-13-14-11(19-7-9(16)17)15(10)4-5-18-3/h8H,4-7H2,1-3H3,(H,16,17)
InChIKeyDTFVOYPBOWWFOY-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.61
Rot. Bonds7

About 2-[[5-(2,2-dimethylcyclopropyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(2,2-dimethylcyclopropyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 107002086) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-[[5-(2,2-dimethylcyclopropyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(2,2-dimethylcyclopropyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID107002086
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name2-[[5-(2,2-dimethylcyclopropyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOCCn1c(SCC(=O)O)nnc1C1CC1(C)C
InChIInChI=1S/C12H19N3O3S/c1-12(2)6-8(12)10-13-14-11(19-7-9(16)17)15(10)4-5-18-3/h8H,4-7H2,1-3H3,(H,16,17)
InChIKeyDTFVOYPBOWWFOY-UHFFFAOYSA-N
XLogP1.61
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(2,2-dimethylcyclopropyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-[(1-methoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 103557113
2-[[4-(2-methoxyethyl)-5-(thiadiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300610
2-[[5-(5-ethylfuran-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391826
2-[[5-(5-chlorofuran-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106688255
2-[[5-(2-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391863
2-[(5-cyclohexyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 113300804
2-[(5-cyclopropyl-4-octyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115569085
2-[[5-(3-hydroxyphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391760
2-[[4-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391748
2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43330875
2-[[5-cyclopropyl-4-(3-methylsulfanylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63960382
2-[[5-(2,2-dimethylcyclopentyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107180102

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,2-dimethylcyclopropyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(2,2-dimethylcyclopropyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 107002086) is 2-[[5-(2,2-dimethylcyclopropyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(2,2-dimethylcyclopropyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(2,2-dimethylcyclopropyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is COCCn1c(SCC(=O)O)nnc1C1CC1(C)C.
What is the InChIKey of 2-[[5-(2,2-dimethylcyclopropyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is DTFVOYPBOWWFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-12(2)6-8(12)10-13-14-11(19-7-9(16)17)15(10)4-5-18-3/h8H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 2-[[5-(2,2-dimethylcyclopropyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(2,2-dimethylcyclopropyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 285.37 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,2-dimethylcyclopropyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 107002086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).