1,4-di(propan-2-yl)triazole;[(4R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 3-methylbutanoate

C26H44N6O2 — CID 163991599

IUPAC1,4-di(propan-2-yl)triazole;[(4R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 3-methylbutanoate
SMILESCC(C)CC(=O)OCC1[C@H]2CCc3nnn(C(C)C)c3CC[C@@H]12.CC(C)c1cn(C(C)C)nn1
InChIInChI=1S/C18H29N3O2.C8H15N3/c1-11(2)9-18(22)23-10-15-13-5-7-16-17(8-6-14(13)15)21(12(3)4)20-19-16;1-6(2)8-5-11(7(3)4)10-9-8/h11-15H,5-10H2,1-4H3;5-7H,1-4H3/t13-,14+,15?;/m0./s1
InChIKeyUBCGLYSXALBNTG-IFAKAUOZSA-N
MW472.68 g/mol
LogP5.17
Rot. Bonds7

About 1,4-di(propan-2-yl)triazole;[(4R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 3-methylbutanoate

1,4-di(propan-2-yl)triazole;[(4R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 3-methylbutanoate (PubChem CID 163991599) has the molecular formula C26H44N6O2 and a molecular weight of 472.68 g/mol. Its IUPAC name is 1,4-di(propan-2-yl)triazole;[(4R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 3-methylbutanoate.

Molecular Properties

Compound Name1,4-di(propan-2-yl)triazole;[(4R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 3-methylbutanoate
PubChem CID163991599
Molecular FormulaC26H44N6O2
Molecular Weight472.68 g/mol
Exact Mass472.35
IUPAC Name1,4-di(propan-2-yl)triazole;[(4R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 3-methylbutanoate
SMILESCC(C)CC(=O)OCC1[C@H]2CCc3nnn(C(C)C)c3CC[C@@H]12.CC(C)c1cn(C(C)C)nn1
InChIInChI=1S/C18H29N3O2.C8H15N3/c1-11(2)9-18(22)23-10-15-13-5-7-16-17(8-6-14(13)15)21(12(3)4)20-19-16;1-6(2)8-5-11(7(3)4)10-9-8/h11-15H,5-10H2,1-4H3;5-7H,1-4H3/t13-,14+,15?;/m0./s1
InChIKeyUBCGLYSXALBNTG-IFAKAUOZSA-N
XLogP5.17
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.68
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,4-di(propan-2-yl)triazole;[(4R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 3-methylbutanoate?
The IUPAC name of 1,4-di(propan-2-yl)triazole;[(4R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 3-methylbutanoate (CID 163991599) is 1,4-di(propan-2-yl)triazole;[(4R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 3-methylbutanoate.
What is the SMILES notation for 1,4-di(propan-2-yl)triazole;[(4R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 3-methylbutanoate?
The canonical SMILES for 1,4-di(propan-2-yl)triazole;[(4R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 3-methylbutanoate is CC(C)CC(=O)OCC1[C@H]2CCc3nnn(C(C)C)c3CC[C@@H]12.CC(C)c1cn(C(C)C)nn1.
What is the InChIKey of 1,4-di(propan-2-yl)triazole;[(4R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 3-methylbutanoate?
The InChIKey is UBCGLYSXALBNTG-IFAKAUOZSA-N. The full InChI is InChI=1S/C18H29N3O2.C8H15N3/c1-11(2)9-18(22)23-10-15-13-5-7-16-17(8-6-14(13)15)21(12(3)4)20-19-16;1-6(2)8-5-11(7(3)4)10-9-8/h11-15H,5-10H2,1-4H3;5-7H,1-4H3/t13-,14+,15?;/m0./s1.
What are the key properties of 1,4-di(propan-2-yl)triazole;[(4R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 3-methylbutanoate?
1,4-di(propan-2-yl)triazole;[(4R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 3-methylbutanoate has a molecular weight of 472.68 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-di(propan-2-yl)triazole;[(4R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 3-methylbutanoate is sourced from PubChem (CID 163991599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).