2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C14H15N3O3S — CID 789075

IUPAC2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESC=CCn1c(SCC(=O)O)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C14H15N3O3S/c1-3-8-17-13(10-4-6-11(20-2)7-5-10)15-16-14(17)21-9-12(18)19/h3-7H,1,8-9H2,2H3,(H,18,19)
InChIKeyPWGUDLWXVDLHOV-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.32
Rot. Bonds7

About 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 789075) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID789075
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESC=CCn1c(SCC(=O)O)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C14H15N3O3S/c1-3-8-17-13(10-4-6-11(20-2)7-5-10)15-16-14(17)21-9-12(18)19/h3-7H,1,8-9H2,2H3,(H,18,19)
InChIKeyPWGUDLWXVDLHOV-UHFFFAOYSA-N
XLogP2.32
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-(benzylthio)-3-(4-methoxyphenyl)-1-(methylsulfonyl)-1H-1,2,4-triazole
CID 1288384
4-Benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 1327826
4H-1,2,4-Triazole, 3-(4-methoxyphenyl)-4-methyl-5-(methylthio)-
CID 647629
3-{[5-(4-methoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}propanoic acid
CID 1299483
3-(4-Methoxyphenyl)-4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazole
CID 3228108
2-{[5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(pyrrolidin-1-yl)ethanone
CID 4826240
4-(5-Benzylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-yl)-phenol
CID 865786
Methyl 2-[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-YL]phenyl ether
CID 1435196
Ethyl 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 647162
3-(benzylsulfanyl)-5-(4-methoxyphenyl)-4H-1,2,4-triazol-4-amine
CID 662589
Methylethyl 2-[4-amino-5-(3-methoxyphenyl)-1,2,4-triazol-3-ylthio]acetate
CID 663508
2-{[4-ethyl-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-methylcyclohexyl)acetamide
CID 665003

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 789075) is 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is C=CCn1c(SCC(=O)O)nnc1-c1ccc(OC)cc1.
What is the InChIKey of 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is PWGUDLWXVDLHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-3-8-17-13(10-4-6-11(20-2)7-5-10)15-16-14(17)21-9-12(18)19/h3-7H,1,8-9H2,2H3,(H,18,19).
What are the key properties of 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 305.36 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 789075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).