5-cyclohepta-1,3,5,6-tetraen-1-yl-1H-1,2,4-triazole

C9H7N3 — CID 123560741

IUPAC5-cyclohepta-1,3,5,6-tetraen-1-yl-1H-1,2,4-triazole
SMILESC1=CC=CC=C(c2ncn[nH]2)C=1
InChIInChI=1S/C9H7N3/c1-2-4-6-8(5-3-1)9-10-7-11-12-9/h1-3,5-7H,(H,10,11,12)
InChIKeyKWKIOHQFGLNKGT-UHFFFAOYSA-N
MW157.18 g/mol
LogP1.47
Rot. Bonds1

About 5-cyclohepta-1,3,5,6-tetraen-1-yl-1H-1,2,4-triazole

5-cyclohepta-1,3,5,6-tetraen-1-yl-1H-1,2,4-triazole (PubChem CID 123560741) has the molecular formula C9H7N3 and a molecular weight of 157.18 g/mol. Its IUPAC name is 5-cyclohepta-1,3,5,6-tetraen-1-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-cyclohepta-1,3,5,6-tetraen-1-yl-1H-1,2,4-triazole
PubChem CID123560741
Molecular FormulaC9H7N3
Molecular Weight157.18 g/mol
Exact Mass157.06
IUPAC Name5-cyclohepta-1,3,5,6-tetraen-1-yl-1H-1,2,4-triazole
SMILESC1=CC=CC=C(c2ncn[nH]2)C=1
InChIInChI=1S/C9H7N3/c1-2-4-6-8(5-3-1)9-10-7-11-12-9/h1-3,5-7H,(H,10,11,12)
InChIKeyKWKIOHQFGLNKGT-UHFFFAOYSA-N
XLogP1.47
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 ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-Allyl-1,2,4-triazole
CID 54043543
5-(Propen-2-yl)-1h-1,2,4-triazole
CID 68753131
[2-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-dien-1-ylidene]methanone
CID 88830408
5-but-2-en-2-yl-1H-1,2,4-triazole
CID 91325798
5-[(2E,4Z)-octa-2,4-dien-3-yl]-1H-1,2,4-triazole
CID 117662523
5-[(1Z,3Z)-penta-1,3-dienyl]-1H-1,2,4-triazole
CID 122674395
5-[(3E)-4-methylhepta-1,3-dien-2-yl]-1H-1,2,4-triazole
CID 124005216
5-[(3-methylcyclohepta-1,4,6-trien-1-yl)methyl]-1H-1,2,4-triazole
CID 124021324
5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1H-1,2,4-triazole
CID 129196346
1-methyl-4-(1H-1,2,4-triazol-5-yl)-2H-pyridine
CID 141395353
1-methyl-3-(1H-1,2,4-triazol-5-yl)-2H-pyridine
CID 141395357
1-ethyl-4-(1H-1,2,4-triazol-5-yl)-2H-pyridine
CID 141395362

Frequently Asked Questions

What is the IUPAC name of 5-cyclohepta-1,3,5,6-tetraen-1-yl-1H-1,2,4-triazole?
The IUPAC name of 5-cyclohepta-1,3,5,6-tetraen-1-yl-1H-1,2,4-triazole (CID 123560741) is 5-cyclohepta-1,3,5,6-tetraen-1-yl-1H-1,2,4-triazole.
What is the SMILES notation for 5-cyclohepta-1,3,5,6-tetraen-1-yl-1H-1,2,4-triazole?
The canonical SMILES for 5-cyclohepta-1,3,5,6-tetraen-1-yl-1H-1,2,4-triazole is C1=CC=CC=C(c2ncn[nH]2)C=1.
What is the InChIKey of 5-cyclohepta-1,3,5,6-tetraen-1-yl-1H-1,2,4-triazole?
The InChIKey is KWKIOHQFGLNKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3/c1-2-4-6-8(5-3-1)9-10-7-11-12-9/h1-3,5-7H,(H,10,11,12).
What are the key properties of 5-cyclohepta-1,3,5,6-tetraen-1-yl-1H-1,2,4-triazole?
5-cyclohepta-1,3,5,6-tetraen-1-yl-1H-1,2,4-triazole has a molecular weight of 157.18 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohepta-1,3,5,6-tetraen-1-yl-1H-1,2,4-triazole is sourced from PubChem (CID 123560741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).