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

C15H19N3O2S — CID 43149443

IUPAC2-[[4-(1-phenylethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCc1nnc(SCC(=O)O)n1C(C)c1ccccc1
InChIInChI=1S/C15H19N3O2S/c1-3-7-13-16-17-15(21-10-14(19)20)18(13)11(2)12-8-5-4-6-9-12/h4-6,8-9,11H,3,7,10H2,1-2H3,(H,19,20)
InChIKeyLRDYXHWHPVVLCS-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.02
Rot. Bonds7

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

2-[[4-(1-phenylethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 43149443) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-[[4-(1-phenylethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(1-phenylethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID43149443
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name2-[[4-(1-phenylethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCc1nnc(SCC(=O)O)n1C(C)c1ccccc1
InChIInChI=1S/C15H19N3O2S/c1-3-7-13-16-17-15(21-10-14(19)20)18(13)11(2)12-8-5-4-6-9-12/h4-6,8-9,11H,3,7,10H2,1-2H3,(H,19,20)
InChIKeyLRDYXHWHPVVLCS-UHFFFAOYSA-N
XLogP3.02
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[[5-propyl-4-(1-pyridin-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43524503
2-[[5-methyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43149445
2-[[4-(3-methylpentan-2-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61463729
2-[[4-(1-phenylethyl)-5-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 56701404
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-(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
2-[[5-propyl-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075150
2-[[5-[2-(furan-2-yl)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391879
2-[[4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43148552

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-phenylethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(1-phenylethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 43149443) is 2-[[4-(1-phenylethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(1-phenylethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(1-phenylethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCCc1nnc(SCC(=O)O)n1C(C)c1ccccc1.
What is the InChIKey of 2-[[4-(1-phenylethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is LRDYXHWHPVVLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-3-7-13-16-17-15(21-10-14(19)20)18(13)11(2)12-8-5-4-6-9-12/h4-6,8-9,11H,3,7,10H2,1-2H3,(H,19,20).
What are the key properties of 2-[[4-(1-phenylethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(1-phenylethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 305.40 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-phenylethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 43149443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).