4-ethyl-5-methyl-2-[3-[[4-(3-phenylpropyl)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]phenol

C27H29N3OS — CID 136931600

IUPAC4-ethyl-5-methyl-2-[3-[[4-(3-phenylpropyl)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]phenol
SMILESCCc1cc(-c2nc(SCc3ccc(CCCc4ccccc4)cc3)n[nH]2)c(O)cc1C
InChIInChI=1S/C27H29N3OS/c1-3-23-17-24(25(31)16-19(23)2)26-28-27(30-29-26)32-18-22-14-12-21(13-15-22)11-7-10-20-8-5-4-6-9-20/h4-6,8-9,12-17,31H,3,7,10-11,18H2,1-2H3,(H,28,29,30)
InChIKeyVEPRFJMDXLUPTR-UHFFFAOYSA-N
MW443.62 g/mol
LogP6.52
Rot. Bonds9

About 4-ethyl-5-methyl-2-[3-[[4-(3-phenylpropyl)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]phenol

4-ethyl-5-methyl-2-[3-[[4-(3-phenylpropyl)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]phenol (PubChem CID 136931600) has the molecular formula C27H29N3OS and a molecular weight of 443.62 g/mol. Its IUPAC name is 4-ethyl-5-methyl-2-[3-[[4-(3-phenylpropyl)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]phenol.

Molecular Properties

Compound Name4-ethyl-5-methyl-2-[3-[[4-(3-phenylpropyl)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]phenol
PubChem CID136931600
Molecular FormulaC27H29N3OS
Molecular Weight443.62 g/mol
Exact Mass443.20
IUPAC Name4-ethyl-5-methyl-2-[3-[[4-(3-phenylpropyl)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]phenol
SMILESCCc1cc(-c2nc(SCc3ccc(CCCc4ccccc4)cc3)n[nH]2)c(O)cc1C
InChIInChI=1S/C27H29N3OS/c1-3-23-17-24(25(31)16-19(23)2)26-28-27(30-29-26)32-18-22-14-12-21(13-15-22)11-7-10-20-8-5-4-6-9-20/h4-6,8-9,12-17,31H,3,7,10-11,18H2,1-2H3,(H,28,29,30)
InChIKeyVEPRFJMDXLUPTR-UHFFFAOYSA-N
XLogP6.52
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.62
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-methyl-2-[3-[[4-(3-phenylpropyl)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]phenol?
The IUPAC name of 4-ethyl-5-methyl-2-[3-[[4-(3-phenylpropyl)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]phenol (CID 136931600) is 4-ethyl-5-methyl-2-[3-[[4-(3-phenylpropyl)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]phenol.
What is the SMILES notation for 4-ethyl-5-methyl-2-[3-[[4-(3-phenylpropyl)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]phenol?
The canonical SMILES for 4-ethyl-5-methyl-2-[3-[[4-(3-phenylpropyl)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]phenol is CCc1cc(-c2nc(SCc3ccc(CCCc4ccccc4)cc3)n[nH]2)c(O)cc1C.
What is the InChIKey of 4-ethyl-5-methyl-2-[3-[[4-(3-phenylpropyl)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]phenol?
The InChIKey is VEPRFJMDXLUPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3OS/c1-3-23-17-24(25(31)16-19(23)2)26-28-27(30-29-26)32-18-22-14-12-21(13-15-22)11-7-10-20-8-5-4-6-9-20/h4-6,8-9,12-17,31H,3,7,10-11,18H2,1-2H3,(H,28,29,30).
What are the key properties of 4-ethyl-5-methyl-2-[3-[[4-(3-phenylpropyl)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]phenol?
4-ethyl-5-methyl-2-[3-[[4-(3-phenylpropyl)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]phenol has a molecular weight of 443.62 g/mol, XLogP of 6.52, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-methyl-2-[3-[[4-(3-phenylpropyl)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]phenol is sourced from PubChem (CID 136931600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).