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

C14H18N4O2S — CID 43524503

IUPAC2-[[5-propyl-4-(1-pyridin-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCc1nnc(SCC(=O)O)n1C(C)c1ccccn1
InChIInChI=1S/C14H18N4O2S/c1-3-6-12-16-17-14(21-9-13(19)20)18(12)10(2)11-7-4-5-8-15-11/h4-5,7-8,10H,3,6,9H2,1-2H3,(H,19,20)
InChIKeyZLMPCCRQQMZWKL-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.41
Rot. Bonds7

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

2-[[5-propyl-4-(1-pyridin-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 43524503) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 2-[[5-propyl-4-(1-pyridin-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-propyl-4-(1-pyridin-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID43524503
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name2-[[5-propyl-4-(1-pyridin-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCc1nnc(SCC(=O)O)n1C(C)c1ccccn1
InChIInChI=1S/C14H18N4O2S/c1-3-6-12-16-17-14(21-9-13(19)20)18(12)10(2)11-7-4-5-8-15-11/h4-5,7-8,10H,3,6,9H2,1-2H3,(H,19,20)
InChIKeyZLMPCCRQQMZWKL-UHFFFAOYSA-N
XLogP2.41
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

2-[[4-(1-phenylethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43149443
2-[5-propan-2-yl-1-(1-pyridin-2-ylethyl)imidazol-2-yl]sulfanylacetic acid
CID 64864936
2-[[5-propyl-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075150
2-[[4-(3-methylpentan-2-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61463729
2-[[4-[1-oxo-1-(propylamino)propan-2-yl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61480483
2-[[4-(4-methoxybutan-2-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64605295
2-[[4-(1-phenylethyl)-5-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 56701404
2-[[5-methyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43149445
2-[[4-[(2R)-butan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075012
2-[[4-(2-bromophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075694
2-[[4-(2-chlorophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075400
2-[[4-(2,3-dimethylbutyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64597798

Frequently Asked Questions

What is the IUPAC name of 2-[[5-propyl-4-(1-pyridin-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-propyl-4-(1-pyridin-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 43524503) is 2-[[5-propyl-4-(1-pyridin-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-propyl-4-(1-pyridin-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-propyl-4-(1-pyridin-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCCc1nnc(SCC(=O)O)n1C(C)c1ccccn1.
What is the InChIKey of 2-[[5-propyl-4-(1-pyridin-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is ZLMPCCRQQMZWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-3-6-12-16-17-14(21-9-13(19)20)18(12)10(2)11-7-4-5-8-15-11/h4-5,7-8,10H,3,6,9H2,1-2H3,(H,19,20).
What are the key properties of 2-[[5-propyl-4-(1-pyridin-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-propyl-4-(1-pyridin-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 306.39 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-propyl-4-(1-pyridin-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 43524503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).