1,6-bis(4-propan-2-yloxyphenyl)benzotriazole-5-carboxamide

C25H26N4O3 — CID 146659127

IUPAC1,6-bis(4-propan-2-yloxyphenyl)benzotriazole-5-carboxamide
SMILESCC(C)Oc1ccc(-c2cc3c(cc2C(N)=O)nnn3-c2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C25H26N4O3/c1-15(2)31-19-9-5-17(6-10-19)21-14-24-23(13-22(21)25(26)30)27-28-29(24)18-7-11-20(12-8-18)32-16(3)4/h5-16H,1-4H3,(H2,26,30)
InChIKeyDYVLKIPPQZCJRT-UHFFFAOYSA-N
MW430.51 g/mol
LogP4.76
Rot. Bonds7

About 1,6-bis(4-propan-2-yloxyphenyl)benzotriazole-5-carboxamide

1,6-bis(4-propan-2-yloxyphenyl)benzotriazole-5-carboxamide (PubChem CID 146659127) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 1,6-bis(4-propan-2-yloxyphenyl)benzotriazole-5-carboxamide.

Molecular Properties

Compound Name1,6-bis(4-propan-2-yloxyphenyl)benzotriazole-5-carboxamide
PubChem CID146659127
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name1,6-bis(4-propan-2-yloxyphenyl)benzotriazole-5-carboxamide
SMILESCC(C)Oc1ccc(-c2cc3c(cc2C(N)=O)nnn3-c2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C25H26N4O3/c1-15(2)31-19-9-5-17(6-10-19)21-14-24-23(13-22(21)25(26)30)27-28-29(24)18-7-11-20(12-8-18)32-16(3)4/h5-16H,1-4H3,(H2,26,30)
InChIKeyDYVLKIPPQZCJRT-UHFFFAOYSA-N
XLogP4.76
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,6-bis(4-propan-2-yloxyphenyl)benzotriazole-5-carboxamide?
The IUPAC name of 1,6-bis(4-propan-2-yloxyphenyl)benzotriazole-5-carboxamide (CID 146659127) is 1,6-bis(4-propan-2-yloxyphenyl)benzotriazole-5-carboxamide.
What is the SMILES notation for 1,6-bis(4-propan-2-yloxyphenyl)benzotriazole-5-carboxamide?
The canonical SMILES for 1,6-bis(4-propan-2-yloxyphenyl)benzotriazole-5-carboxamide is CC(C)Oc1ccc(-c2cc3c(cc2C(N)=O)nnn3-c2ccc(OC(C)C)cc2)cc1.
What is the InChIKey of 1,6-bis(4-propan-2-yloxyphenyl)benzotriazole-5-carboxamide?
The InChIKey is DYVLKIPPQZCJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-15(2)31-19-9-5-17(6-10-19)21-14-24-23(13-22(21)25(26)30)27-28-29(24)18-7-11-20(12-8-18)32-16(3)4/h5-16H,1-4H3,(H2,26,30).
What are the key properties of 1,6-bis(4-propan-2-yloxyphenyl)benzotriazole-5-carboxamide?
1,6-bis(4-propan-2-yloxyphenyl)benzotriazole-5-carboxamide has a molecular weight of 430.51 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-bis(4-propan-2-yloxyphenyl)benzotriazole-5-carboxamide is sourced from PubChem (CID 146659127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).