5-cyclohexa-1,5-dien-1-yl-3-methyl-1-propan-2-yl-1,2,4-triazole

C12H17N3 — CID 141302367

IUPAC5-cyclohexa-1,5-dien-1-yl-3-methyl-1-propan-2-yl-1,2,4-triazole
SMILESCc1nc(C2=CCCC=C2)n(C(C)C)n1
InChIInChI=1S/C12H17N3/c1-9(2)15-12(13-10(3)14-15)11-7-5-4-6-8-11/h5,7-9H,4,6H2,1-3H3
InChIKeyLKBVEHIKGCZTPE-UHFFFAOYSA-N
MW203.29 g/mol
LogP2.90
Rot. Bonds2

About 5-cyclohexa-1,5-dien-1-yl-3-methyl-1-propan-2-yl-1,2,4-triazole

5-cyclohexa-1,5-dien-1-yl-3-methyl-1-propan-2-yl-1,2,4-triazole (PubChem CID 141302367) has the molecular formula C12H17N3 and a molecular weight of 203.29 g/mol. Its IUPAC name is 5-cyclohexa-1,5-dien-1-yl-3-methyl-1-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name5-cyclohexa-1,5-dien-1-yl-3-methyl-1-propan-2-yl-1,2,4-triazole
PubChem CID141302367
Molecular FormulaC12H17N3
Molecular Weight203.29 g/mol
Exact Mass203.14
IUPAC Name5-cyclohexa-1,5-dien-1-yl-3-methyl-1-propan-2-yl-1,2,4-triazole
SMILESCc1nc(C2=CCCC=C2)n(C(C)C)n1
InChIInChI=1S/C12H17N3/c1-9(2)15-12(13-10(3)14-15)11-7-5-4-6-8-11/h5,7-9H,4,6H2,1-3H3
InChIKeyLKBVEHIKGCZTPE-UHFFFAOYSA-N
XLogP2.90
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexa-1,5-dien-1-yl-3-methyl-1-propan-2-yl-1,2,4-triazole?
The IUPAC name of 5-cyclohexa-1,5-dien-1-yl-3-methyl-1-propan-2-yl-1,2,4-triazole (CID 141302367) is 5-cyclohexa-1,5-dien-1-yl-3-methyl-1-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 5-cyclohexa-1,5-dien-1-yl-3-methyl-1-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 5-cyclohexa-1,5-dien-1-yl-3-methyl-1-propan-2-yl-1,2,4-triazole is Cc1nc(C2=CCCC=C2)n(C(C)C)n1.
What is the InChIKey of 5-cyclohexa-1,5-dien-1-yl-3-methyl-1-propan-2-yl-1,2,4-triazole?
The InChIKey is LKBVEHIKGCZTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3/c1-9(2)15-12(13-10(3)14-15)11-7-5-4-6-8-11/h5,7-9H,4,6H2,1-3H3.
What are the key properties of 5-cyclohexa-1,5-dien-1-yl-3-methyl-1-propan-2-yl-1,2,4-triazole?
5-cyclohexa-1,5-dien-1-yl-3-methyl-1-propan-2-yl-1,2,4-triazole has a molecular weight of 203.29 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexa-1,5-dien-1-yl-3-methyl-1-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 141302367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).