(4,5-ditert-butyltriazol-1-yl)-(triazol-1-yl)methanone

C13H20N6O — CID 91031356

IUPAC(4,5-ditert-butyltriazol-1-yl)-(triazol-1-yl)methanone
SMILESCC(C)(C)c1nnn(C(=O)n2ccnn2)c1C(C)(C)C
InChIInChI=1S/C13H20N6O/c1-12(2,3)9-10(13(4,5)6)19(17-15-9)11(20)18-8-7-14-16-18/h7-8H,1-6H3
InChIKeyVPILXJFPYKXAJQ-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.98
Rot. Bonds

About (4,5-ditert-butyltriazol-1-yl)-(triazol-1-yl)methanone

(4,5-ditert-butyltriazol-1-yl)-(triazol-1-yl)methanone (PubChem CID 91031356) has the molecular formula C13H20N6O and a molecular weight of 276.34 g/mol. Its IUPAC name is (4,5-ditert-butyltriazol-1-yl)-(triazol-1-yl)methanone.

Molecular Properties

Compound Name(4,5-ditert-butyltriazol-1-yl)-(triazol-1-yl)methanone
PubChem CID91031356
Molecular FormulaC13H20N6O
Molecular Weight276.34 g/mol
Exact Mass276.17
IUPAC Name(4,5-ditert-butyltriazol-1-yl)-(triazol-1-yl)methanone
SMILESCC(C)(C)c1nnn(C(=O)n2ccnn2)c1C(C)(C)C
InChIInChI=1S/C13H20N6O/c1-12(2,3)9-10(13(4,5)6)19(17-15-9)11(20)18-8-7-14-16-18/h7-8H,1-6H3
InChIKeyVPILXJFPYKXAJQ-UHFFFAOYSA-N
XLogP1.98
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-tert-butyl-5-nitrotriazol-1-yl)-(triazol-1-yl)methanone
CID 91542287
[4-(1,1,2,2,2-pentachloroethyl)-5-propyltriazol-1-yl]-(triazol-1-yl)methanone
CID 91289427
(4-fluoro-5-propan-2-yltriazol-1-yl)-(triazol-1-yl)methanone
CID 90939039
(5-bromo-4-ethyltriazol-1-yl)-(triazol-1-yl)methanone
CID 91424998
[4,5-bis(2-methylpropyl)triazol-1-yl]-(triazol-1-yl)methanone
CID 90997707
(5-butyl-4-methyltriazol-1-yl)-(triazol-1-yl)methanone
CID 90952379
[5-chloro-4-(2-methylpropyl)triazol-1-yl]-(triazol-1-yl)methanone
CID 91594442
(4-fluoro-5-phenyltriazol-1-yl)-(triazol-1-yl)methanone
CID 91204155
(4-chloro-5-nitrotriazol-1-yl)-(triazol-1-yl)methanone
CID 91476608
(4,5-diphenyltriazol-1-yl)-(triazol-1-yl)methanone
CID 91155285
[4-(2-methylpropyl)-5-propyltriazol-1-yl]-(triazol-1-yl)methanone
CID 91188571
[5-(2-methylpropyl)-4-nitrotriazol-1-yl]-(triazol-1-yl)methanone
CID 91014383

Frequently Asked Questions

What is the IUPAC name of (4,5-ditert-butyltriazol-1-yl)-(triazol-1-yl)methanone?
The IUPAC name of (4,5-ditert-butyltriazol-1-yl)-(triazol-1-yl)methanone (CID 91031356) is (4,5-ditert-butyltriazol-1-yl)-(triazol-1-yl)methanone.
What is the SMILES notation for (4,5-ditert-butyltriazol-1-yl)-(triazol-1-yl)methanone?
The canonical SMILES for (4,5-ditert-butyltriazol-1-yl)-(triazol-1-yl)methanone is CC(C)(C)c1nnn(C(=O)n2ccnn2)c1C(C)(C)C.
What is the InChIKey of (4,5-ditert-butyltriazol-1-yl)-(triazol-1-yl)methanone?
The InChIKey is VPILXJFPYKXAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O/c1-12(2,3)9-10(13(4,5)6)19(17-15-9)11(20)18-8-7-14-16-18/h7-8H,1-6H3.
What are the key properties of (4,5-ditert-butyltriazol-1-yl)-(triazol-1-yl)methanone?
(4,5-ditert-butyltriazol-1-yl)-(triazol-1-yl)methanone has a molecular weight of 276.34 g/mol, XLogP of 1.98, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-ditert-butyltriazol-1-yl)-(triazol-1-yl)methanone is sourced from PubChem (CID 91031356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).