1-(methylsulfanylmethyl)-4-(4-pentoxyphenyl)triazole

C15H21N3OS — CID 132850270

IUPAC1-(methylsulfanylmethyl)-4-(4-pentoxyphenyl)triazole
SMILESCCCCCOc1ccc(-c2cn(CSC)nn2)cc1
InChIInChI=1S/C15H21N3OS/c1-3-4-5-10-19-14-8-6-13(7-9-14)15-11-18(12-20-2)17-16-15/h6-9,11H,3-5,10,12H2,1-2H3
InChIKeyHUTAIDRGGVODIU-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.83
Rot. Bonds8

About 1-(methylsulfanylmethyl)-4-(4-pentoxyphenyl)triazole

1-(methylsulfanylmethyl)-4-(4-pentoxyphenyl)triazole (PubChem CID 132850270) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is 1-(methylsulfanylmethyl)-4-(4-pentoxyphenyl)triazole.

Molecular Properties

Compound Name1-(methylsulfanylmethyl)-4-(4-pentoxyphenyl)triazole
PubChem CID132850270
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name1-(methylsulfanylmethyl)-4-(4-pentoxyphenyl)triazole
SMILESCCCCCOc1ccc(-c2cn(CSC)nn2)cc1
InChIInChI=1S/C15H21N3OS/c1-3-4-5-10-19-14-8-6-13(7-9-14)15-11-18(12-20-2)17-16-15/h6-9,11H,3-5,10,12H2,1-2H3
InChIKeyHUTAIDRGGVODIU-UHFFFAOYSA-N
XLogP3.83
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-butoxyphenyl)-1-ethyltriazole
CID 13399718
3,6-bis(4-decoxyphenyl)pyridazine
CID 101171713
2,5-bis(4-hexoxyphenyl)pyrazine
CID 86183417
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1,4-dipentoxybenzene
CID 18314717
2-(4-decoxyphenyl)-5-[4-[5-(4-decoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 3725956
2,5-bis(4-octoxyphenyl)-1,3,4-oxadiazole
CID 102447909
2-(4-hexadecoxyphenyl)-5-[4-[5-(4-hexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 102166684
1,4-di(pentacontoxy)benzene
CID 88721659
1,4-di(tetradecoxy)benzene
CID 57023723
(2S)-1-amino-3-[4-(4-ethoxyphenyl)triazol-1-yl]propan-2-ol
CID 156767774

Frequently Asked Questions

What is the IUPAC name of 1-(methylsulfanylmethyl)-4-(4-pentoxyphenyl)triazole?
The IUPAC name of 1-(methylsulfanylmethyl)-4-(4-pentoxyphenyl)triazole (CID 132850270) is 1-(methylsulfanylmethyl)-4-(4-pentoxyphenyl)triazole.
What is the SMILES notation for 1-(methylsulfanylmethyl)-4-(4-pentoxyphenyl)triazole?
The canonical SMILES for 1-(methylsulfanylmethyl)-4-(4-pentoxyphenyl)triazole is CCCCCOc1ccc(-c2cn(CSC)nn2)cc1.
What is the InChIKey of 1-(methylsulfanylmethyl)-4-(4-pentoxyphenyl)triazole?
The InChIKey is HUTAIDRGGVODIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-3-4-5-10-19-14-8-6-13(7-9-14)15-11-18(12-20-2)17-16-15/h6-9,11H,3-5,10,12H2,1-2H3.
What are the key properties of 1-(methylsulfanylmethyl)-4-(4-pentoxyphenyl)triazole?
1-(methylsulfanylmethyl)-4-(4-pentoxyphenyl)triazole has a molecular weight of 291.42 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylsulfanylmethyl)-4-(4-pentoxyphenyl)triazole is sourced from PubChem (CID 132850270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).