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

C9H9N3 — CID 146210781

IUPAC5-cyclohepta-1,3,6-trien-1-yl-1H-1,2,4-triazole
SMILESC1=CCC=CC(c2ncn[nH]2)=C1
InChIInChI=1S/C9H9N3/c1-2-4-6-8(5-3-1)9-10-7-11-12-9/h1,3-7H,2H2,(H,10,11,12)
InChIKeyGKPPMBWIMDQWEX-UHFFFAOYSA-N
MW159.19 g/mol
LogP1.70
Rot. Bonds1

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

5-cyclohepta-1,3,6-trien-1-yl-1H-1,2,4-triazole (PubChem CID 146210781) has the molecular formula C9H9N3 and a molecular weight of 159.19 g/mol. Its IUPAC name is 5-cyclohepta-1,3,6-trien-1-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-cyclohepta-1,3,6-trien-1-yl-1H-1,2,4-triazole
PubChem CID146210781
Molecular FormulaC9H9N3
Molecular Weight159.19 g/mol
Exact Mass159.08
IUPAC Name5-cyclohepta-1,3,6-trien-1-yl-1H-1,2,4-triazole
SMILESC1=CCC=CC(c2ncn[nH]2)=C1
InChIInChI=1S/C9H9N3/c1-2-4-6-8(5-3-1)9-10-7-11-12-9/h1,3-7H,2H2,(H,10,11,12)
InChIKeyGKPPMBWIMDQWEX-UHFFFAOYSA-N
XLogP1.70
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-hex-1-enyl-1H-1,2,4-triazole
CID 54111576
1,2,3,4,5-pentamethylbenzene-6-ide;5-(1H-1,2,4-triazol-5-yl)-2H-pyridin-2-ide;tungsten(2+)
CID 59252450
5-cyclohexa-2,4-dien-1-yl-1H-1,2,4-triazole
CID 69763244
[2-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-dien-1-ylidene]methanone
CID 88830408
5-pent-3-enyl-1H-1,2,4-triazole
CID 90974039
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-cyclohepta-1,3,5,6-tetraen-1-yl-1H-1,2,4-triazole
CID 123560741
4-Methyl-3-penta-1,3-dien-2-yl-1,2,4-triazole
CID 123675277
5-tert-butyl-3-[(3Z)-hepta-1,3,5-trien-2-yl]-1H-1,2,4-triazole
CID 123727216
3-hexa-1,3-dien-2-yl-5-methyl-1H-1,2,4-triazole
CID 123876442
5-[(3E)-4-methylhepta-1,3-dien-2-yl]-1H-1,2,4-triazole
CID 124005216

Frequently Asked Questions

What is the IUPAC name of 5-cyclohepta-1,3,6-trien-1-yl-1H-1,2,4-triazole?
The IUPAC name of 5-cyclohepta-1,3,6-trien-1-yl-1H-1,2,4-triazole (CID 146210781) is 5-cyclohepta-1,3,6-trien-1-yl-1H-1,2,4-triazole.
What is the SMILES notation for 5-cyclohepta-1,3,6-trien-1-yl-1H-1,2,4-triazole?
The canonical SMILES for 5-cyclohepta-1,3,6-trien-1-yl-1H-1,2,4-triazole is C1=CCC=CC(c2ncn[nH]2)=C1.
What is the InChIKey of 5-cyclohepta-1,3,6-trien-1-yl-1H-1,2,4-triazole?
The InChIKey is GKPPMBWIMDQWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3/c1-2-4-6-8(5-3-1)9-10-7-11-12-9/h1,3-7H,2H2,(H,10,11,12).
What are the key properties of 5-cyclohepta-1,3,6-trien-1-yl-1H-1,2,4-triazole?
5-cyclohepta-1,3,6-trien-1-yl-1H-1,2,4-triazole has a molecular weight of 159.19 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohepta-1,3,6-trien-1-yl-1H-1,2,4-triazole is sourced from PubChem (CID 146210781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).