8-(4-pyridin-3-yltriazol-1-yl)octyl N-(2-phenylphenyl)carbamate

C28H31N5O2 — CID 86305971

IUPAC8-(4-pyridin-3-yltriazol-1-yl)octyl N-(2-phenylphenyl)carbamate
SMILESO=C(Nc1ccccc1-c1ccccc1)OCCCCCCCCn1cc(-c2cccnc2)nn1
InChIInChI=1S/C28H31N5O2/c34-28(30-26-17-9-8-16-25(26)23-13-6-5-7-14-23)35-20-11-4-2-1-3-10-19-33-22-27(31-32-33)24-15-12-18-29-21-24/h5-9,12-18,21-22H,1-4,10-11,19-20H2,(H,30,34)
InChIKeyORBFPCPUQGEIGP-UHFFFAOYSA-N
MW469.59 g/mol
LogP6.60
Rot. Bonds12

About 8-(4-pyridin-3-yltriazol-1-yl)octyl N-(2-phenylphenyl)carbamate

8-(4-pyridin-3-yltriazol-1-yl)octyl N-(2-phenylphenyl)carbamate (PubChem CID 86305971) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 8-(4-pyridin-3-yltriazol-1-yl)octyl N-(2-phenylphenyl)carbamate.

Molecular Properties

Compound Name8-(4-pyridin-3-yltriazol-1-yl)octyl N-(2-phenylphenyl)carbamate
PubChem CID86305971
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Name8-(4-pyridin-3-yltriazol-1-yl)octyl N-(2-phenylphenyl)carbamate
SMILESO=C(Nc1ccccc1-c1ccccc1)OCCCCCCCCn1cc(-c2cccnc2)nn1
InChIInChI=1S/C28H31N5O2/c34-28(30-26-17-9-8-16-25(26)23-13-6-5-7-14-23)35-20-11-4-2-1-3-10-19-33-22-27(31-32-33)24-15-12-18-29-21-24/h5-9,12-18,21-22H,1-4,10-11,19-20H2,(H,30,34)
InChIKeyORBFPCPUQGEIGP-UHFFFAOYSA-N
XLogP6.60
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 56.60
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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Frequently Asked Questions

What is the IUPAC name of 8-(4-pyridin-3-yltriazol-1-yl)octyl N-(2-phenylphenyl)carbamate?
The IUPAC name of 8-(4-pyridin-3-yltriazol-1-yl)octyl N-(2-phenylphenyl)carbamate (CID 86305971) is 8-(4-pyridin-3-yltriazol-1-yl)octyl N-(2-phenylphenyl)carbamate.
What is the SMILES notation for 8-(4-pyridin-3-yltriazol-1-yl)octyl N-(2-phenylphenyl)carbamate?
The canonical SMILES for 8-(4-pyridin-3-yltriazol-1-yl)octyl N-(2-phenylphenyl)carbamate is O=C(Nc1ccccc1-c1ccccc1)OCCCCCCCCn1cc(-c2cccnc2)nn1.
What is the InChIKey of 8-(4-pyridin-3-yltriazol-1-yl)octyl N-(2-phenylphenyl)carbamate?
The InChIKey is ORBFPCPUQGEIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2/c34-28(30-26-17-9-8-16-25(26)23-13-6-5-7-14-23)35-20-11-4-2-1-3-10-19-33-22-27(31-32-33)24-15-12-18-29-21-24/h5-9,12-18,21-22H,1-4,10-11,19-20H2,(H,30,34).
What are the key properties of 8-(4-pyridin-3-yltriazol-1-yl)octyl N-(2-phenylphenyl)carbamate?
8-(4-pyridin-3-yltriazol-1-yl)octyl N-(2-phenylphenyl)carbamate has a molecular weight of 469.59 g/mol, XLogP of 6.60, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-pyridin-3-yltriazol-1-yl)octyl N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 86305971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).