6-(4-pyridin-3-yltriazol-1-yl)hexyl N-(2-phenylphenyl)carbamate

C26H27N5O2 — CID 86305970

IUPAC6-(4-pyridin-3-yltriazol-1-yl)hexyl N-(2-phenylphenyl)carbamate
SMILESO=C(Nc1ccccc1-c1ccccc1)OCCCCCCn1cc(-c2cccnc2)nn1
InChIInChI=1S/C26H27N5O2/c32-26(28-24-15-7-6-14-23(24)21-11-4-3-5-12-21)33-18-9-2-1-8-17-31-20-25(29-30-31)22-13-10-16-27-19-22/h3-7,10-16,19-20H,1-2,8-9,17-18H2,(H,28,32)
InChIKeyDCTBGSMCVUGLBN-UHFFFAOYSA-N
MW441.54 g/mol
LogP5.82
Rot. Bonds10

About 6-(4-pyridin-3-yltriazol-1-yl)hexyl N-(2-phenylphenyl)carbamate

6-(4-pyridin-3-yltriazol-1-yl)hexyl N-(2-phenylphenyl)carbamate (PubChem CID 86305970) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 6-(4-pyridin-3-yltriazol-1-yl)hexyl N-(2-phenylphenyl)carbamate.

Molecular Properties

Compound Name6-(4-pyridin-3-yltriazol-1-yl)hexyl N-(2-phenylphenyl)carbamate
PubChem CID86305970
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name6-(4-pyridin-3-yltriazol-1-yl)hexyl N-(2-phenylphenyl)carbamate
SMILESO=C(Nc1ccccc1-c1ccccc1)OCCCCCCn1cc(-c2cccnc2)nn1
InChIInChI=1S/C26H27N5O2/c32-26(28-24-15-7-6-14-23(24)21-11-4-3-5-12-21)33-18-9-2-1-8-17-31-20-25(29-30-31)22-13-10-16-27-19-22/h3-7,10-16,19-20H,1-2,8-9,17-18H2,(H,28,32)
InChIKeyDCTBGSMCVUGLBN-UHFFFAOYSA-N
XLogP5.82
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.54
LogP ≤ 55.82
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 6-(4-pyridin-3-yltriazol-1-yl)hexyl N-(2-phenylphenyl)carbamate?
The IUPAC name of 6-(4-pyridin-3-yltriazol-1-yl)hexyl N-(2-phenylphenyl)carbamate (CID 86305970) is 6-(4-pyridin-3-yltriazol-1-yl)hexyl N-(2-phenylphenyl)carbamate.
What is the SMILES notation for 6-(4-pyridin-3-yltriazol-1-yl)hexyl N-(2-phenylphenyl)carbamate?
The canonical SMILES for 6-(4-pyridin-3-yltriazol-1-yl)hexyl N-(2-phenylphenyl)carbamate is O=C(Nc1ccccc1-c1ccccc1)OCCCCCCn1cc(-c2cccnc2)nn1.
What is the InChIKey of 6-(4-pyridin-3-yltriazol-1-yl)hexyl N-(2-phenylphenyl)carbamate?
The InChIKey is DCTBGSMCVUGLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2/c32-26(28-24-15-7-6-14-23(24)21-11-4-3-5-12-21)33-18-9-2-1-8-17-31-20-25(29-30-31)22-13-10-16-27-19-22/h3-7,10-16,19-20H,1-2,8-9,17-18H2,(H,28,32).
What are the key properties of 6-(4-pyridin-3-yltriazol-1-yl)hexyl N-(2-phenylphenyl)carbamate?
6-(4-pyridin-3-yltriazol-1-yl)hexyl N-(2-phenylphenyl)carbamate has a molecular weight of 441.54 g/mol, XLogP of 5.82, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-pyridin-3-yltriazol-1-yl)hexyl N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 86305970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).