3-tert-butyl-1-methyl-5-[[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclopropyl]methyl]-1,2,4-triazole

C17H28N6 — CID 146512131

IUPAC3-tert-butyl-1-methyl-5-[[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclopropyl]methyl]-1,2,4-triazole
SMILESCc1nc(C2CC2Cc2nc(C(C)(C)C)nn2C)n(C(C)C)n1
InChIInChI=1S/C17H28N6/c1-10(2)23-15(18-11(3)20-23)13-8-12(13)9-14-19-16(17(4,5)6)21-22(14)7/h10,12-13H,8-9H2,1-7H3
InChIKeyCGWHJHCNRFCCON-UHFFFAOYSA-N
MW316.45 g/mol
LogP2.94
Rot. Bonds4

About 3-tert-butyl-1-methyl-5-[[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclopropyl]methyl]-1,2,4-triazole

3-tert-butyl-1-methyl-5-[[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclopropyl]methyl]-1,2,4-triazole (PubChem CID 146512131) has the molecular formula C17H28N6 and a molecular weight of 316.45 g/mol. Its IUPAC name is 3-tert-butyl-1-methyl-5-[[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclopropyl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-tert-butyl-1-methyl-5-[[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclopropyl]methyl]-1,2,4-triazole
PubChem CID146512131
Molecular FormulaC17H28N6
Molecular Weight316.45 g/mol
Exact Mass316.24
IUPAC Name3-tert-butyl-1-methyl-5-[[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclopropyl]methyl]-1,2,4-triazole
SMILESCc1nc(C2CC2Cc2nc(C(C)(C)C)nn2C)n(C(C)C)n1
InChIInChI=1S/C17H28N6/c1-10(2)23-15(18-11(3)20-23)13-8-12(13)9-14-19-16(17(4,5)6)21-22(14)7/h10,12-13H,8-9H2,1-7H3
InChIKeyCGWHJHCNRFCCON-UHFFFAOYSA-N
XLogP2.94
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-methyl-5-[[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclopropyl]methyl]-1,2,4-triazole?
The IUPAC name of 3-tert-butyl-1-methyl-5-[[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclopropyl]methyl]-1,2,4-triazole (CID 146512131) is 3-tert-butyl-1-methyl-5-[[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclopropyl]methyl]-1,2,4-triazole.
What is the SMILES notation for 3-tert-butyl-1-methyl-5-[[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclopropyl]methyl]-1,2,4-triazole?
The canonical SMILES for 3-tert-butyl-1-methyl-5-[[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclopropyl]methyl]-1,2,4-triazole is Cc1nc(C2CC2Cc2nc(C(C)(C)C)nn2C)n(C(C)C)n1.
What is the InChIKey of 3-tert-butyl-1-methyl-5-[[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclopropyl]methyl]-1,2,4-triazole?
The InChIKey is CGWHJHCNRFCCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6/c1-10(2)23-15(18-11(3)20-23)13-8-12(13)9-14-19-16(17(4,5)6)21-22(14)7/h10,12-13H,8-9H2,1-7H3.
What are the key properties of 3-tert-butyl-1-methyl-5-[[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclopropyl]methyl]-1,2,4-triazole?
3-tert-butyl-1-methyl-5-[[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclopropyl]methyl]-1,2,4-triazole has a molecular weight of 316.45 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-methyl-5-[[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclopropyl]methyl]-1,2,4-triazole is sourced from PubChem (CID 146512131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).