1-[(E)-2-methylsulfanyl-1-(2-pentoxyphenyl)ethenyl]imidazole;2H-triazole

C19H25N5OS — CID 174953338

IUPAC1-[(E)-2-methylsulfanyl-1-(2-pentoxyphenyl)ethenyl]imidazole;2H-triazole
SMILESCCCCCOc1ccccc1/C(=C\SC)n1ccnc1.c1cn[nH]n1
InChIInChI=1S/C17H22N2OS.C2H3N3/c1-3-4-7-12-20-17-9-6-5-8-15(17)16(13-21-2)19-11-10-18-14-19;1-2-4-5-3-1/h5-6,8-11,13-14H,3-4,7,12H2,1-2H3;1-2H,(H,3,4,5)/b16-13+;
InChIKeyDXNGHRKBVPVRDU-ZUQRMPMESA-N
MW371.51 g/mol
LogP4.47
Rot. Bonds8

About 1-[(E)-2-methylsulfanyl-1-(2-pentoxyphenyl)ethenyl]imidazole;2H-triazole

1-[(E)-2-methylsulfanyl-1-(2-pentoxyphenyl)ethenyl]imidazole;2H-triazole (PubChem CID 174953338) has the molecular formula C19H25N5OS and a molecular weight of 371.51 g/mol. Its IUPAC name is 1-[(E)-2-methylsulfanyl-1-(2-pentoxyphenyl)ethenyl]imidazole;2H-triazole.

Molecular Properties

Compound Name1-[(E)-2-methylsulfanyl-1-(2-pentoxyphenyl)ethenyl]imidazole;2H-triazole
PubChem CID174953338
Molecular FormulaC19H25N5OS
Molecular Weight371.51 g/mol
Exact Mass371.18
IUPAC Name1-[(E)-2-methylsulfanyl-1-(2-pentoxyphenyl)ethenyl]imidazole;2H-triazole
SMILESCCCCCOc1ccccc1/C(=C\SC)n1ccnc1.c1cn[nH]n1
InChIInChI=1S/C17H22N2OS.C2H3N3/c1-3-4-7-12-20-17-9-6-5-8-15(17)16(13-21-2)19-11-10-18-14-19;1-2-4-5-3-1/h5-6,8-11,13-14H,3-4,7,12H2,1-2H3;1-2H,(H,3,4,5)/b16-13+;
InChIKeyDXNGHRKBVPVRDU-ZUQRMPMESA-N
XLogP4.47
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-methylsulfanyl-1-(2-pentoxyphenyl)ethenyl]imidazole
CID 4459
1-[(Z)-1-(2-butoxyphenyl)-2-ethylsulfanylethenyl]imidazole
CID 10425029
1-[1-(2-hexoxyphenyl)prop-1-enyl]imidazole
CID 70426848
imidazol-1-yl-(2-octadecoxyphenyl)methanone
CID 58661296
1-[1-(2-ethoxyphenyl)-2-phenylsulfanylethenyl]imidazole
CID 67750303
1-imidazol-1-yl-1-(2-pentoxyphenyl)-N-piperidin-1-ylmethanimine
CID 67412800
N-(azepan-1-yl)-1-imidazol-1-yl-1-(2-octoxyphenyl)methanimine
CID 67412141
1-[2-methyl-1-(2-propoxyphenyl)prop-1-enyl]imidazole
CID 3007515
2-[(Z)-1-imidazol-1-yl-2-propylsulfanylethenyl]phenol
CID 14100243
1-[1-[2-[(4-chlorophenyl)methoxy]phenyl]prop-1-enyl]imidazole
CID 3007491
1-[(Z)-1-[2-[(3-chlorophenyl)methoxy]phenyl]prop-1-enyl]imidazole
CID 6479458
N-[[imidazol-1-yl-[2-(2-phenylethoxy)phenyl]methylidene]amino]-N-methylmethanamine
CID 67414235

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-methylsulfanyl-1-(2-pentoxyphenyl)ethenyl]imidazole;2H-triazole?
The IUPAC name of 1-[(E)-2-methylsulfanyl-1-(2-pentoxyphenyl)ethenyl]imidazole;2H-triazole (CID 174953338) is 1-[(E)-2-methylsulfanyl-1-(2-pentoxyphenyl)ethenyl]imidazole;2H-triazole.
What is the SMILES notation for 1-[(E)-2-methylsulfanyl-1-(2-pentoxyphenyl)ethenyl]imidazole;2H-triazole?
The canonical SMILES for 1-[(E)-2-methylsulfanyl-1-(2-pentoxyphenyl)ethenyl]imidazole;2H-triazole is CCCCCOc1ccccc1/C(=C\SC)n1ccnc1.c1cn[nH]n1.
What is the InChIKey of 1-[(E)-2-methylsulfanyl-1-(2-pentoxyphenyl)ethenyl]imidazole;2H-triazole?
The InChIKey is DXNGHRKBVPVRDU-ZUQRMPMESA-N. The full InChI is InChI=1S/C17H22N2OS.C2H3N3/c1-3-4-7-12-20-17-9-6-5-8-15(17)16(13-21-2)19-11-10-18-14-19;1-2-4-5-3-1/h5-6,8-11,13-14H,3-4,7,12H2,1-2H3;1-2H,(H,3,4,5)/b16-13+;.
What are the key properties of 1-[(E)-2-methylsulfanyl-1-(2-pentoxyphenyl)ethenyl]imidazole;2H-triazole?
1-[(E)-2-methylsulfanyl-1-(2-pentoxyphenyl)ethenyl]imidazole;2H-triazole has a molecular weight of 371.51 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-methylsulfanyl-1-(2-pentoxyphenyl)ethenyl]imidazole;2H-triazole is sourced from PubChem (CID 174953338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).