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

C9H7N3 — CID 122504502

IUPAC3-cyclohexa-1,5-dien-3-yn-1-yl-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(-c2cc#ccc2)n[nH]1
InChIInChI=1S/C9H7N3/c1-7-10-9(12-11-7)8-5-3-2-4-6-8/h3,5-6H,1H3,(H,10,11,12)
InChIKeyZXQXBOKDYHVBSY-UHFFFAOYSA-N
MW157.18 g/mol
LogP1.38
Rot. Bonds1

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

3-cyclohexa-1,5-dien-3-yn-1-yl-5-methyl-1H-1,2,4-triazole (PubChem CID 122504502) has the molecular formula C9H7N3 and a molecular weight of 157.18 g/mol. Its IUPAC name is 3-cyclohexa-1,5-dien-3-yn-1-yl-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclohexa-1,5-dien-3-yn-1-yl-5-methyl-1H-1,2,4-triazole
PubChem CID122504502
Molecular FormulaC9H7N3
Molecular Weight157.18 g/mol
Exact Mass157.06
IUPAC Name3-cyclohexa-1,5-dien-3-yn-1-yl-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(-c2cc#ccc2)n[nH]1
InChIInChI=1S/C9H7N3/c1-7-10-9(12-11-7)8-5-3-2-4-6-8/h3,5-6H,1H3,(H,10,11,12)
InChIKeyZXQXBOKDYHVBSY-UHFFFAOYSA-N
XLogP1.38
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.18
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-1,5-dien-3-yn-1-yl-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-cyclohexa-1,5-dien-3-yn-1-yl-5-methyl-1H-1,2,4-triazole (CID 122504502) is 3-cyclohexa-1,5-dien-3-yn-1-yl-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-cyclohexa-1,5-dien-3-yn-1-yl-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-cyclohexa-1,5-dien-3-yn-1-yl-5-methyl-1H-1,2,4-triazole is Cc1nc(-c2cc#ccc2)n[nH]1.
What is the InChIKey of 3-cyclohexa-1,5-dien-3-yn-1-yl-5-methyl-1H-1,2,4-triazole?
The InChIKey is ZXQXBOKDYHVBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3/c1-7-10-9(12-11-7)8-5-3-2-4-6-8/h3,5-6H,1H3,(H,10,11,12).
What are the key properties of 3-cyclohexa-1,5-dien-3-yn-1-yl-5-methyl-1H-1,2,4-triazole?
3-cyclohexa-1,5-dien-3-yn-1-yl-5-methyl-1H-1,2,4-triazole has a molecular weight of 157.18 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-1,5-dien-3-yn-1-yl-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 122504502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).