3-tert-butyl-5-(4-methylpentan-2-yl)-1,2-dihydrotriazole

C12H25N3 — CID 155022349

IUPAC3-tert-butyl-5-(4-methylpentan-2-yl)-1,2-dihydrotriazole
SMILESCC(C)CC(C)C1=CN(C(C)(C)C)NN1
InChIInChI=1S/C12H25N3/c1-9(2)7-10(3)11-8-15(14-13-11)12(4,5)6/h8-10,13-14H,7H2,1-6H3
InChIKeyCMHMSFCYOFQDHZ-UHFFFAOYSA-N
MW211.35 g/mol
LogP2.63
Rot. Bonds3

About 3-tert-butyl-5-(4-methylpentan-2-yl)-1,2-dihydrotriazole

3-tert-butyl-5-(4-methylpentan-2-yl)-1,2-dihydrotriazole (PubChem CID 155022349) has the molecular formula C12H25N3 and a molecular weight of 211.35 g/mol. Its IUPAC name is 3-tert-butyl-5-(4-methylpentan-2-yl)-1,2-dihydrotriazole.

Molecular Properties

Compound Name3-tert-butyl-5-(4-methylpentan-2-yl)-1,2-dihydrotriazole
PubChem CID155022349
Molecular FormulaC12H25N3
Molecular Weight211.35 g/mol
Exact Mass211.20
IUPAC Name3-tert-butyl-5-(4-methylpentan-2-yl)-1,2-dihydrotriazole
SMILESCC(C)CC(C)C1=CN(C(C)(C)C)NN1
InChIInChI=1S/C12H25N3/c1-9(2)7-10(3)11-8-15(14-13-11)12(4,5)6/h8-10,13-14H,7H2,1-6H3
InChIKeyCMHMSFCYOFQDHZ-UHFFFAOYSA-N
XLogP2.63
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(4-methylpentan-2-yl)-1,2-dihydrotriazole?
The IUPAC name of 3-tert-butyl-5-(4-methylpentan-2-yl)-1,2-dihydrotriazole (CID 155022349) is 3-tert-butyl-5-(4-methylpentan-2-yl)-1,2-dihydrotriazole.
What is the SMILES notation for 3-tert-butyl-5-(4-methylpentan-2-yl)-1,2-dihydrotriazole?
The canonical SMILES for 3-tert-butyl-5-(4-methylpentan-2-yl)-1,2-dihydrotriazole is CC(C)CC(C)C1=CN(C(C)(C)C)NN1.
What is the InChIKey of 3-tert-butyl-5-(4-methylpentan-2-yl)-1,2-dihydrotriazole?
The InChIKey is CMHMSFCYOFQDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3/c1-9(2)7-10(3)11-8-15(14-13-11)12(4,5)6/h8-10,13-14H,7H2,1-6H3.
What are the key properties of 3-tert-butyl-5-(4-methylpentan-2-yl)-1,2-dihydrotriazole?
3-tert-butyl-5-(4-methylpentan-2-yl)-1,2-dihydrotriazole has a molecular weight of 211.35 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(4-methylpentan-2-yl)-1,2-dihydrotriazole is sourced from PubChem (CID 155022349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).