benzotriazol-1-yl-[4-[4-[8-(1,2,4-triazol-1-yl)octoxy]phenyl]phenyl]methanone

C29H30N6O2 — CID 56988742

IUPACbenzotriazol-1-yl-[4-[4-[8-(1,2,4-triazol-1-yl)octoxy]phenyl]phenyl]methanone
SMILESO=C(c1ccc(-c2ccc(OCCCCCCCCn3cncn3)cc2)cc1)n1nnc2ccccc21
InChIInChI=1S/C29H30N6O2/c36-29(35-28-10-6-5-9-27(28)32-33-35)25-13-11-23(12-14-25)24-15-17-26(18-16-24)37-20-8-4-2-1-3-7-19-34-22-30-21-31-34/h5-6,9-18,21-22H,1-4,7-8,19-20H2
InChIKeyXOLBUNYCZWPIKF-UHFFFAOYSA-N
MW494.60 g/mol
LogP5.80
Rot. Bonds12

About benzotriazol-1-yl-[4-[4-[8-(1,2,4-triazol-1-yl)octoxy]phenyl]phenyl]methanone

benzotriazol-1-yl-[4-[4-[8-(1,2,4-triazol-1-yl)octoxy]phenyl]phenyl]methanone (PubChem CID 56988742) has the molecular formula C29H30N6O2 and a molecular weight of 494.60 g/mol. Its IUPAC name is benzotriazol-1-yl-[4-[4-[8-(1,2,4-triazol-1-yl)octoxy]phenyl]phenyl]methanone.

Molecular Properties

Compound Namebenzotriazol-1-yl-[4-[4-[8-(1,2,4-triazol-1-yl)octoxy]phenyl]phenyl]methanone
PubChem CID56988742
Molecular FormulaC29H30N6O2
Molecular Weight494.60 g/mol
Exact Mass494.24
IUPAC Namebenzotriazol-1-yl-[4-[4-[8-(1,2,4-triazol-1-yl)octoxy]phenyl]phenyl]methanone
SMILESO=C(c1ccc(-c2ccc(OCCCCCCCCn3cncn3)cc2)cc1)n1nnc2ccccc21
InChIInChI=1S/C29H30N6O2/c36-29(35-28-10-6-5-9-27(28)32-33-35)25-13-11-23(12-14-25)24-15-17-26(18-16-24)37-20-8-4-2-1-3-7-19-34-22-30-21-31-34/h5-6,9-18,21-22H,1-4,7-8,19-20H2
InChIKeyXOLBUNYCZWPIKF-UHFFFAOYSA-N
XLogP5.80
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzotriazol-1-yl-[4-(2-phenoxyethoxy)phenyl]methanone
CID 4952668
4-[3-(1,2,4-triazol-1-yl)propoxy]benzoic acid
CID 63073725
benzotriazol-1-yl-[4-(2-methylpropoxy)phenyl]methanone
CID 4937009
benzotriazol-1-yl-[4-[4-[1-(4-hexoxyphenyl)piperidin-4-yl]piperazin-1-yl]phenyl]methanone
CID 56996781
benzotriazol-1-yl-[6-[4-(4-octoxyphenyl)piperazin-1-yl]-3-pyridinyl]methanone
CID 57003578
benzotriazol-1-yl-[4-[5-(4-pentoxyphenyl)-5H-thiadiazol-2-yl]phenyl]methanone
CID 57035155
1-[2-[2-(4-phenylphenoxy)ethoxy]ethyl]-1,2,4-triazole
CID 2199683
(E)-1-(benzotriazol-1-yl)-3-[4-(4-butoxyphenyl)phenyl]prop-2-en-1-one
CID 67689549
benzotriazol-1-yl-[2-(2-phenoxyethoxy)phenyl]methanone
CID 4954258
ethyl 4-[2-(1,2,4-triazol-1-yl)ethoxy]benzoate
CID 13457584
benzotriazol-1-yl-[4-(diethylamino)phenyl]methanone
CID 690503
benzotriazol-1-yl-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methanone
CID 1287646

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl-[4-[4-[8-(1,2,4-triazol-1-yl)octoxy]phenyl]phenyl]methanone?
The IUPAC name of benzotriazol-1-yl-[4-[4-[8-(1,2,4-triazol-1-yl)octoxy]phenyl]phenyl]methanone (CID 56988742) is benzotriazol-1-yl-[4-[4-[8-(1,2,4-triazol-1-yl)octoxy]phenyl]phenyl]methanone.
What is the SMILES notation for benzotriazol-1-yl-[4-[4-[8-(1,2,4-triazol-1-yl)octoxy]phenyl]phenyl]methanone?
The canonical SMILES for benzotriazol-1-yl-[4-[4-[8-(1,2,4-triazol-1-yl)octoxy]phenyl]phenyl]methanone is O=C(c1ccc(-c2ccc(OCCCCCCCCn3cncn3)cc2)cc1)n1nnc2ccccc21.
What is the InChIKey of benzotriazol-1-yl-[4-[4-[8-(1,2,4-triazol-1-yl)octoxy]phenyl]phenyl]methanone?
The InChIKey is XOLBUNYCZWPIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O2/c36-29(35-28-10-6-5-9-27(28)32-33-35)25-13-11-23(12-14-25)24-15-17-26(18-16-24)37-20-8-4-2-1-3-7-19-34-22-30-21-31-34/h5-6,9-18,21-22H,1-4,7-8,19-20H2.
What are the key properties of benzotriazol-1-yl-[4-[4-[8-(1,2,4-triazol-1-yl)octoxy]phenyl]phenyl]methanone?
benzotriazol-1-yl-[4-[4-[8-(1,2,4-triazol-1-yl)octoxy]phenyl]phenyl]methanone has a molecular weight of 494.60 g/mol, XLogP of 5.80, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl-[4-[4-[8-(1,2,4-triazol-1-yl)octoxy]phenyl]phenyl]methanone is sourced from PubChem (CID 56988742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).