2-[2-[4-[4-(1,2,4-triazol-1-yl)phenoxy]butoxy]carbazol-9-yl]acetic acid

C26H24N4O4 — CID 23628120

IUPAC2-[2-[4-[4-(1,2,4-triazol-1-yl)phenoxy]butoxy]carbazol-9-yl]acetic acid
SMILESO=C(O)Cn1c2ccccc2c2ccc(OCCCCOc3ccc(-n4cncn4)cc3)cc21
InChIInChI=1S/C26H24N4O4/c31-26(32)16-29-24-6-2-1-5-22(24)23-12-11-21(15-25(23)29)34-14-4-3-13-33-20-9-7-19(8-10-20)30-18-27-17-28-30/h1-2,5-12,15,17-18H,3-4,13-14,16H2,(H,31,32)
InChIKeyGIYQQHDUCNHIIK-UHFFFAOYSA-N
MW456.50 g/mol
LogP4.70
Rot. Bonds10

About 2-[2-[4-[4-(1,2,4-triazol-1-yl)phenoxy]butoxy]carbazol-9-yl]acetic acid

2-[2-[4-[4-(1,2,4-triazol-1-yl)phenoxy]butoxy]carbazol-9-yl]acetic acid (PubChem CID 23628120) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is 2-[2-[4-[4-(1,2,4-triazol-1-yl)phenoxy]butoxy]carbazol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[4-(1,2,4-triazol-1-yl)phenoxy]butoxy]carbazol-9-yl]acetic acid
PubChem CID23628120
Molecular FormulaC26H24N4O4
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC Name2-[2-[4-[4-(1,2,4-triazol-1-yl)phenoxy]butoxy]carbazol-9-yl]acetic acid
SMILESO=C(O)Cn1c2ccccc2c2ccc(OCCCCOc3ccc(-n4cncn4)cc3)cc21
InChIInChI=1S/C26H24N4O4/c31-26(32)16-29-24-6-2-1-5-22(24)23-12-11-21(15-25(23)29)34-14-4-3-13-33-20-9-7-19(8-10-20)30-18-27-17-28-30/h1-2,5-12,15,17-18H,3-4,13-14,16H2,(H,31,32)
InChIKeyGIYQQHDUCNHIIK-UHFFFAOYSA-N
XLogP4.70
TPSA91.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-[4-[4-(1,2,4-triazol-1-yl)phenoxy]butoxy]carbazol-9-yl]acetic acid?
The IUPAC name of 2-[2-[4-[4-(1,2,4-triazol-1-yl)phenoxy]butoxy]carbazol-9-yl]acetic acid (CID 23628120) is 2-[2-[4-[4-(1,2,4-triazol-1-yl)phenoxy]butoxy]carbazol-9-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-[4-(1,2,4-triazol-1-yl)phenoxy]butoxy]carbazol-9-yl]acetic acid?
The canonical SMILES for 2-[2-[4-[4-(1,2,4-triazol-1-yl)phenoxy]butoxy]carbazol-9-yl]acetic acid is O=C(O)Cn1c2ccccc2c2ccc(OCCCCOc3ccc(-n4cncn4)cc3)cc21.
What is the InChIKey of 2-[2-[4-[4-(1,2,4-triazol-1-yl)phenoxy]butoxy]carbazol-9-yl]acetic acid?
The InChIKey is GIYQQHDUCNHIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4/c31-26(32)16-29-24-6-2-1-5-22(24)23-12-11-21(15-25(23)29)34-14-4-3-13-33-20-9-7-19(8-10-20)30-18-27-17-28-30/h1-2,5-12,15,17-18H,3-4,13-14,16H2,(H,31,32).
What are the key properties of 2-[2-[4-[4-(1,2,4-triazol-1-yl)phenoxy]butoxy]carbazol-9-yl]acetic acid?
2-[2-[4-[4-(1,2,4-triazol-1-yl)phenoxy]butoxy]carbazol-9-yl]acetic acid has a molecular weight of 456.50 g/mol, XLogP of 4.70, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-(1,2,4-triazol-1-yl)phenoxy]butoxy]carbazol-9-yl]acetic acid is sourced from PubChem (CID 23628120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).