2-[[5-propan-2-yl-4-(1-pyridin-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C14H18N4O2S — CID 43523826

IUPAC2-[[5-propan-2-yl-4-(1-pyridin-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)c1nnc(SCC(=O)O)n1C(C)c1cccnc1
InChIInChI=1S/C14H18N4O2S/c1-9(2)13-16-17-14(21-8-12(19)20)18(13)10(3)11-5-4-6-15-7-11/h4-7,9-10H,8H2,1-3H3,(H,19,20)
InChIKeyCRNHKTXFKCNOLJ-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.58
Rot. Bonds6

About 2-[[5-propan-2-yl-4-(1-pyridin-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-propan-2-yl-4-(1-pyridin-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 43523826) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 2-[[5-propan-2-yl-4-(1-pyridin-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-propan-2-yl-4-(1-pyridin-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID43523826
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name2-[[5-propan-2-yl-4-(1-pyridin-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)c1nnc(SCC(=O)O)n1C(C)c1cccnc1
InChIInChI=1S/C14H18N4O2S/c1-9(2)13-16-17-14(21-8-12(19)20)18(13)10(3)11-5-4-6-15-7-11/h4-7,9-10H,8H2,1-3H3,(H,19,20)
InChIKeyCRNHKTXFKCNOLJ-UHFFFAOYSA-N
XLogP2.58
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-propan-2-yl-4-(1-pyridin-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[4-(1-phenylethyl)-5-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 56701404
2-[1-(1-pyridin-3-ylethyl)imidazol-2-yl]sulfanylacetic acid
CID 43523812
2-[[5-methyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43149445
2-[[5-[(1S)-1-propan-2-yloxyethyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 95146865
2-[[4-(1-phenylethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43149443
2-[[4-(1-cyclohexylethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62405251
2-[(5-methyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 29074350
2-[[5-propan-2-yl-4-(2-pyrazol-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61460794
2-[(5-benzhydryl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 56702198
2-[(4-propan-2-yl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115391912
(3S)-4-methyl-3-pyridin-3-ylpentanoic acid
CID 95426489
2-[[4-(2-bromophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075691

Frequently Asked Questions

What is the IUPAC name of 2-[[5-propan-2-yl-4-(1-pyridin-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-propan-2-yl-4-(1-pyridin-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 43523826) is 2-[[5-propan-2-yl-4-(1-pyridin-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-propan-2-yl-4-(1-pyridin-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-propan-2-yl-4-(1-pyridin-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(C)c1nnc(SCC(=O)O)n1C(C)c1cccnc1.
What is the InChIKey of 2-[[5-propan-2-yl-4-(1-pyridin-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is CRNHKTXFKCNOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-9(2)13-16-17-14(21-8-12(19)20)18(13)10(3)11-5-4-6-15-7-11/h4-7,9-10H,8H2,1-3H3,(H,19,20).
What are the key properties of 2-[[5-propan-2-yl-4-(1-pyridin-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-propan-2-yl-4-(1-pyridin-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 306.39 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-propan-2-yl-4-(1-pyridin-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 43523826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).