2-[4-[4-(1-decyltriazol-4-yl)phenyl]-6-(1,3-thiazol-2-yl)-2-pyridinyl]-1,3-thiazole

C29H32N6S2 — CID 162675524

IUPAC2-[4-[4-(1-decyltriazol-4-yl)phenyl]-6-(1,3-thiazol-2-yl)-2-pyridinyl]-1,3-thiazole
SMILESCCCCCCCCCCn1cc(-c2ccc(-c3cc(-c4nccs4)nc(-c4nccs4)c3)cc2)nn1
InChIInChI=1S/C29H32N6S2/c1-2-3-4-5-6-7-8-9-16-35-21-27(33-34-35)23-12-10-22(11-13-23)24-19-25(28-30-14-17-36-28)32-26(20-24)29-31-15-18-37-29/h10-15,17-21H,2-9,16H2,1H3
InChIKeyQYLYETOALKIQGM-UHFFFAOYSA-N
MW528.75 g/mol
LogP8.39
Rot. Bonds13

About 2-[4-[4-(1-decyltriazol-4-yl)phenyl]-6-(1,3-thiazol-2-yl)-2-pyridinyl]-1,3-thiazole

2-[4-[4-(1-decyltriazol-4-yl)phenyl]-6-(1,3-thiazol-2-yl)-2-pyridinyl]-1,3-thiazole (PubChem CID 162675524) has the molecular formula C29H32N6S2 and a molecular weight of 528.75 g/mol. Its IUPAC name is 2-[4-[4-(1-decyltriazol-4-yl)phenyl]-6-(1,3-thiazol-2-yl)-2-pyridinyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-[4-(1-decyltriazol-4-yl)phenyl]-6-(1,3-thiazol-2-yl)-2-pyridinyl]-1,3-thiazole
PubChem CID162675524
Molecular FormulaC29H32N6S2
Molecular Weight528.75 g/mol
Exact Mass528.21
IUPAC Name2-[4-[4-(1-decyltriazol-4-yl)phenyl]-6-(1,3-thiazol-2-yl)-2-pyridinyl]-1,3-thiazole
SMILESCCCCCCCCCCn1cc(-c2ccc(-c3cc(-c4nccs4)nc(-c4nccs4)c3)cc2)nn1
InChIInChI=1S/C29H32N6S2/c1-2-3-4-5-6-7-8-9-16-35-21-27(33-34-35)23-12-10-22(11-13-23)24-19-25(28-30-14-17-36-28)32-26(20-24)29-31-15-18-37-29/h10-15,17-21H,2-9,16H2,1H3
InChIKeyQYLYETOALKIQGM-UHFFFAOYSA-N
XLogP8.39
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.75
LogP ≤ 58.39
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1-decyltriazol-4-yl)phenyl]-6-(1,3-thiazol-2-yl)-2-pyridinyl]-1,3-thiazole?
The IUPAC name of 2-[4-[4-(1-decyltriazol-4-yl)phenyl]-6-(1,3-thiazol-2-yl)-2-pyridinyl]-1,3-thiazole (CID 162675524) is 2-[4-[4-(1-decyltriazol-4-yl)phenyl]-6-(1,3-thiazol-2-yl)-2-pyridinyl]-1,3-thiazole.
What is the SMILES notation for 2-[4-[4-(1-decyltriazol-4-yl)phenyl]-6-(1,3-thiazol-2-yl)-2-pyridinyl]-1,3-thiazole?
The canonical SMILES for 2-[4-[4-(1-decyltriazol-4-yl)phenyl]-6-(1,3-thiazol-2-yl)-2-pyridinyl]-1,3-thiazole is CCCCCCCCCCn1cc(-c2ccc(-c3cc(-c4nccs4)nc(-c4nccs4)c3)cc2)nn1.
What is the InChIKey of 2-[4-[4-(1-decyltriazol-4-yl)phenyl]-6-(1,3-thiazol-2-yl)-2-pyridinyl]-1,3-thiazole?
The InChIKey is QYLYETOALKIQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6S2/c1-2-3-4-5-6-7-8-9-16-35-21-27(33-34-35)23-12-10-22(11-13-23)24-19-25(28-30-14-17-36-28)32-26(20-24)29-31-15-18-37-29/h10-15,17-21H,2-9,16H2,1H3.
What are the key properties of 2-[4-[4-(1-decyltriazol-4-yl)phenyl]-6-(1,3-thiazol-2-yl)-2-pyridinyl]-1,3-thiazole?
2-[4-[4-(1-decyltriazol-4-yl)phenyl]-6-(1,3-thiazol-2-yl)-2-pyridinyl]-1,3-thiazole has a molecular weight of 528.75 g/mol, XLogP of 8.39, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1-decyltriazol-4-yl)phenyl]-6-(1,3-thiazol-2-yl)-2-pyridinyl]-1,3-thiazole is sourced from PubChem (CID 162675524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).