N-[3-[[3-[4-(3-hydroxypropyl)triazol-1-yl]phenyl]methyl]phenyl]-4-methoxybenzamide

C26H26N4O3 — CID 58173036

IUPACN-[3-[[3-[4-(3-hydroxypropyl)triazol-1-yl]phenyl]methyl]phenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cccc(Cc3cccc(-n4cc(CCCO)nn4)c3)c2)cc1
InChIInChI=1S/C26H26N4O3/c1-33-25-12-10-21(11-13-25)26(32)27-22-7-2-5-19(16-22)15-20-6-3-9-24(17-20)30-18-23(28-29-30)8-4-14-31/h2-3,5-7,9-13,16-18,31H,4,8,14-15H2,1H3,(H,27,32)
InChIKeyBFGYFWPKCRNBRZ-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.04
Rot. Bonds9

About N-[3-[[3-[4-(3-hydroxypropyl)triazol-1-yl]phenyl]methyl]phenyl]-4-methoxybenzamide

N-[3-[[3-[4-(3-hydroxypropyl)triazol-1-yl]phenyl]methyl]phenyl]-4-methoxybenzamide (PubChem CID 58173036) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is N-[3-[[3-[4-(3-hydroxypropyl)triazol-1-yl]phenyl]methyl]phenyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[3-[[3-[4-(3-hydroxypropyl)triazol-1-yl]phenyl]methyl]phenyl]-4-methoxybenzamide
PubChem CID58173036
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC NameN-[3-[[3-[4-(3-hydroxypropyl)triazol-1-yl]phenyl]methyl]phenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cccc(Cc3cccc(-n4cc(CCCO)nn4)c3)c2)cc1
InChIInChI=1S/C26H26N4O3/c1-33-25-12-10-21(11-13-25)26(32)27-22-7-2-5-19(16-22)15-20-6-3-9-24(17-20)30-18-23(28-29-30)8-4-14-31/h2-3,5-7,9-13,16-18,31H,4,8,14-15H2,1H3,(H,27,32)
InChIKeyBFGYFWPKCRNBRZ-UHFFFAOYSA-N
XLogP4.04
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-[4-(3-hydroxypropyl)triazol-1-yl]phenyl]methyl]phenyl]-4-methoxybenzamide?
The IUPAC name of N-[3-[[3-[4-(3-hydroxypropyl)triazol-1-yl]phenyl]methyl]phenyl]-4-methoxybenzamide (CID 58173036) is N-[3-[[3-[4-(3-hydroxypropyl)triazol-1-yl]phenyl]methyl]phenyl]-4-methoxybenzamide.
What is the SMILES notation for N-[3-[[3-[4-(3-hydroxypropyl)triazol-1-yl]phenyl]methyl]phenyl]-4-methoxybenzamide?
The canonical SMILES for N-[3-[[3-[4-(3-hydroxypropyl)triazol-1-yl]phenyl]methyl]phenyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2cccc(Cc3cccc(-n4cc(CCCO)nn4)c3)c2)cc1.
What is the InChIKey of N-[3-[[3-[4-(3-hydroxypropyl)triazol-1-yl]phenyl]methyl]phenyl]-4-methoxybenzamide?
The InChIKey is BFGYFWPKCRNBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-33-25-12-10-21(11-13-25)26(32)27-22-7-2-5-19(16-22)15-20-6-3-9-24(17-20)30-18-23(28-29-30)8-4-14-31/h2-3,5-7,9-13,16-18,31H,4,8,14-15H2,1H3,(H,27,32).
What are the key properties of N-[3-[[3-[4-(3-hydroxypropyl)triazol-1-yl]phenyl]methyl]phenyl]-4-methoxybenzamide?
N-[3-[[3-[4-(3-hydroxypropyl)triazol-1-yl]phenyl]methyl]phenyl]-4-methoxybenzamide has a molecular weight of 442.52 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-[4-(3-hydroxypropyl)triazol-1-yl]phenyl]methyl]phenyl]-4-methoxybenzamide is sourced from PubChem (CID 58173036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).