3-[3-(4-methoxyphenoxy)propylsulfanyl]-5-methyl-1H-1,2,4-triazole

C13H17N3O2S — CID 39020131

IUPAC3-[3-(4-methoxyphenoxy)propylsulfanyl]-5-methyl-1H-1,2,4-triazole
SMILESCOc1ccc(OCCCSc2n[nH]c(C)n2)cc1
InChIInChI=1S/C13H17N3O2S/c1-10-14-13(16-15-10)19-9-3-8-18-12-6-4-11(17-2)5-7-12/h4-7H,3,8-9H2,1-2H3,(H,14,15,16)
InChIKeyCTZDPEHGONFZRQ-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.68
Rot. Bonds7

About 3-[3-(4-methoxyphenoxy)propylsulfanyl]-5-methyl-1H-1,2,4-triazole

3-[3-(4-methoxyphenoxy)propylsulfanyl]-5-methyl-1H-1,2,4-triazole (PubChem CID 39020131) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 3-[3-(4-methoxyphenoxy)propylsulfanyl]-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[3-(4-methoxyphenoxy)propylsulfanyl]-5-methyl-1H-1,2,4-triazole
PubChem CID39020131
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name3-[3-(4-methoxyphenoxy)propylsulfanyl]-5-methyl-1H-1,2,4-triazole
SMILESCOc1ccc(OCCCSc2n[nH]c(C)n2)cc1
InChIInChI=1S/C13H17N3O2S/c1-10-14-13(16-15-10)19-9-3-8-18-12-6-4-11(17-2)5-7-12/h4-7H,3,8-9H2,1-2H3,(H,14,15,16)
InChIKeyCTZDPEHGONFZRQ-UHFFFAOYSA-N
XLogP2.68
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]phenyl]acetonitrile
CID 61346502
5-(4-methylphenyl)-3-(3-phenoxypropylsulfanyl)-1H-1,2,4-triazole
CID 8951172
3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 39063504
3-[3-(4-methoxyphenoxy)propylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 8602958
3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 7896445
3-(3-phenoxypropylsulfanyl)-5-phenyl-1H-1,2,4-triazole
CID 8952543
N-(2-methoxyethyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine
CID 62580317
4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-1-ol
CID 61346098
1-(2,5-dimethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 64627526
2-butoxy-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]ethanamine
CID 55092656
1-(4-methoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine
CID 64625732
4-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]aniline
CID 62304959

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methoxyphenoxy)propylsulfanyl]-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-[3-(4-methoxyphenoxy)propylsulfanyl]-5-methyl-1H-1,2,4-triazole (CID 39020131) is 3-[3-(4-methoxyphenoxy)propylsulfanyl]-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[3-(4-methoxyphenoxy)propylsulfanyl]-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[3-(4-methoxyphenoxy)propylsulfanyl]-5-methyl-1H-1,2,4-triazole is COc1ccc(OCCCSc2n[nH]c(C)n2)cc1.
What is the InChIKey of 3-[3-(4-methoxyphenoxy)propylsulfanyl]-5-methyl-1H-1,2,4-triazole?
The InChIKey is CTZDPEHGONFZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-10-14-13(16-15-10)19-9-3-8-18-12-6-4-11(17-2)5-7-12/h4-7H,3,8-9H2,1-2H3,(H,14,15,16).
What are the key properties of 3-[3-(4-methoxyphenoxy)propylsulfanyl]-5-methyl-1H-1,2,4-triazole?
3-[3-(4-methoxyphenoxy)propylsulfanyl]-5-methyl-1H-1,2,4-triazole has a molecular weight of 279.37 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methoxyphenoxy)propylsulfanyl]-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 39020131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).