2-[3-[4-(4-methylphenyl)-3H-1,2,4-triazol-2-yl]phenoxy]-9-pyridin-2-ylcarbazole

C32H25N5O — CID 159315592

IUPAC2-[3-[4-(4-methylphenyl)-3H-1,2,4-triazol-2-yl]phenoxy]-9-pyridin-2-ylcarbazole
SMILESCc1ccc(N2C=NN(c3cccc(Oc4ccc5c6ccccc6n(-c6ccccn6)c5c4)c3)C2)cc1
InChIInChI=1S/C32H25N5O/c1-23-12-14-24(15-13-23)35-21-34-36(22-35)25-7-6-8-26(19-25)38-27-16-17-29-28-9-2-3-10-30(28)37(31(29)20-27)32-11-4-5-18-33-32/h2-21H,22H2,1H3
InChIKeyFKHDPBCGTJDKSF-UHFFFAOYSA-N
MW495.59 g/mol
LogP7.51
Rot. Bonds5

About 2-[3-[4-(4-methylphenyl)-3H-1,2,4-triazol-2-yl]phenoxy]-9-pyridin-2-ylcarbazole

2-[3-[4-(4-methylphenyl)-3H-1,2,4-triazol-2-yl]phenoxy]-9-pyridin-2-ylcarbazole (PubChem CID 159315592) has the molecular formula C32H25N5O and a molecular weight of 495.59 g/mol. Its IUPAC name is 2-[3-[4-(4-methylphenyl)-3H-1,2,4-triazol-2-yl]phenoxy]-9-pyridin-2-ylcarbazole.

Molecular Properties

Compound Name2-[3-[4-(4-methylphenyl)-3H-1,2,4-triazol-2-yl]phenoxy]-9-pyridin-2-ylcarbazole
PubChem CID159315592
Molecular FormulaC32H25N5O
Molecular Weight495.59 g/mol
Exact Mass495.21
IUPAC Name2-[3-[4-(4-methylphenyl)-3H-1,2,4-triazol-2-yl]phenoxy]-9-pyridin-2-ylcarbazole
SMILESCc1ccc(N2C=NN(c3cccc(Oc4ccc5c6ccccc6n(-c6ccccn6)c5c4)c3)C2)cc1
InChIInChI=1S/C32H25N5O/c1-23-12-14-24(15-13-23)35-21-34-36(22-35)25-7-6-8-26(19-25)38-27-16-17-29-28-9-2-3-10-30(28)37(31(29)20-27)32-11-4-5-18-33-32/h2-21H,22H2,1H3
InChIKeyFKHDPBCGTJDKSF-UHFFFAOYSA-N
XLogP7.51
TPSA45.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.59
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3-phenyl-2H-imidazol-1-yl)phenoxy]-9-pyridin-2-ylcarbazole
CID 160515373
9-pyridin-2-yl-2-[3-(3,5,6-trimethyl-2H-benzimidazol-1-yl)phenoxy]carbazole
CID 155606671
2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole
CID 155651623
2-[3-(5,6-dimethyl-3-phenyl-2H-benzimidazol-1-yl)-5-methylphenoxy]-9-pyridin-2-ylcarbazole
CID 155606559
2-(3-pyrazol-1-ylphenoxy)-9-pyridin-2-ylcarbazole
CID 140794986
22-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,23,25-dodecaene
CID 176821515
9-pyridin-2-yl-2-[3-[1-(2,4,6-trimethylphenyl)-2H-imidazo[4,5-b]pyridin-3-yl]phenoxy]carbazole
CID 140958316
[5-methyl-1-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-3-(2,4,6-trimethylphenyl)benzimidazol-2-ylidene]platinum
CID 176871172
2-[3-[3-(4-tert-butylphenyl)-2H-triazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole
CID 162274979
2-[3-(3,5-dimethyl-4-pyridin-2-ylpyrazol-1-yl)phenoxy]-9-pyridin-2-ylcarbazole
CID 140729894
2-[3-[3,5-dimethyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole
CID 140729932
1-methyl-3-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-2H-benzo[e]benzimidazole
CID 164731668

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-methylphenyl)-3H-1,2,4-triazol-2-yl]phenoxy]-9-pyridin-2-ylcarbazole?
The IUPAC name of 2-[3-[4-(4-methylphenyl)-3H-1,2,4-triazol-2-yl]phenoxy]-9-pyridin-2-ylcarbazole (CID 159315592) is 2-[3-[4-(4-methylphenyl)-3H-1,2,4-triazol-2-yl]phenoxy]-9-pyridin-2-ylcarbazole.
What is the SMILES notation for 2-[3-[4-(4-methylphenyl)-3H-1,2,4-triazol-2-yl]phenoxy]-9-pyridin-2-ylcarbazole?
The canonical SMILES for 2-[3-[4-(4-methylphenyl)-3H-1,2,4-triazol-2-yl]phenoxy]-9-pyridin-2-ylcarbazole is Cc1ccc(N2C=NN(c3cccc(Oc4ccc5c6ccccc6n(-c6ccccn6)c5c4)c3)C2)cc1.
What is the InChIKey of 2-[3-[4-(4-methylphenyl)-3H-1,2,4-triazol-2-yl]phenoxy]-9-pyridin-2-ylcarbazole?
The InChIKey is FKHDPBCGTJDKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N5O/c1-23-12-14-24(15-13-23)35-21-34-36(22-35)25-7-6-8-26(19-25)38-27-16-17-29-28-9-2-3-10-30(28)37(31(29)20-27)32-11-4-5-18-33-32/h2-21H,22H2,1H3.
What are the key properties of 2-[3-[4-(4-methylphenyl)-3H-1,2,4-triazol-2-yl]phenoxy]-9-pyridin-2-ylcarbazole?
2-[3-[4-(4-methylphenyl)-3H-1,2,4-triazol-2-yl]phenoxy]-9-pyridin-2-ylcarbazole has a molecular weight of 495.59 g/mol, XLogP of 7.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-methylphenyl)-3H-1,2,4-triazol-2-yl]phenoxy]-9-pyridin-2-ylcarbazole is sourced from PubChem (CID 159315592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).