1-(cyclopenta-1,3-dien-1-ylmethyl)-1,2,4-triazole

C8H9N3 — CID 139105535

IUPAC1-(cyclopenta-1,3-dien-1-ylmethyl)-1,2,4-triazole
SMILESC1=CCC(Cn2cncn2)=C1
InChIInChI=1S/C8H9N3/c1-2-4-8(3-1)5-11-7-9-6-10-11/h1-3,6-7H,4-5H2
InChIKeyZJFDGGOESTUVFR-UHFFFAOYSA-N
MW147.18 g/mol
LogP1.16
Rot. Bonds2

About 1-(cyclopenta-1,3-dien-1-ylmethyl)-1,2,4-triazole

1-(cyclopenta-1,3-dien-1-ylmethyl)-1,2,4-triazole (PubChem CID 139105535) has the molecular formula C8H9N3 and a molecular weight of 147.18 g/mol. Its IUPAC name is 1-(cyclopenta-1,3-dien-1-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(cyclopenta-1,3-dien-1-ylmethyl)-1,2,4-triazole
PubChem CID139105535
Molecular FormulaC8H9N3
Molecular Weight147.18 g/mol
Exact Mass147.08
IUPAC Name1-(cyclopenta-1,3-dien-1-ylmethyl)-1,2,4-triazole
SMILESC1=CCC(Cn2cncn2)=C1
InChIInChI=1S/C8H9N3/c1-2-4-8(3-1)5-11-7-9-6-10-11/h1-3,6-7H,4-5H2
InChIKeyZJFDGGOESTUVFR-UHFFFAOYSA-N
XLogP1.16
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-Difluorocyclohexa-2,4-dien-1-yl)-1,2,4-triazole
CID 140969739
1-[(2E,4Z)-4-ethyl-6-fluorohepta-2,4,6-trien-3-yl]-1,2,4-triazole
CID 153554111
1-[(3E)-2-ethyl-5-fluoro-3-methylhexa-3,5-dienyl]-1,2,4-triazole
CID 144936995
1-[(1-Ethenylcyclohexa-2,4-dien-1-yl)methyl]-1,2,4-triazole
CID 19813965
1-(2-Cyclohexa-1,5-dien-1-ylethyl)tetrazole
CID 53697970
1-Deca-2,9-dienyl-1,2,4-triazole
CID 57203582
1-(2-Methyl-5-methylidenecyclopenten-1-yl)-1,2,4-triazole
CID 58174564
4-(1,2,4-Triazol-1-ylmethyl)cyclohexa-1,5-diene-1-carbonitrile
CID 68027526
4-(1,2,4-Triazol-1-ylmethyl)cyclohexa-2,4-diene-1-carbonitrile
CID 68027620
1-(5-Methylhexa-1,5-dien-3-yl)-1,2,4-triazole
CID 91429396
1-[(4-Methylcyclohexa-1,3-dien-1-yl)methyl]-1,2,4-triazole
CID 122591774
1-[(2-Bromocycloocta-1,5,7-trien-1-yl)methyl]-1,2,4-triazole
CID 123813833

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopenta-1,3-dien-1-ylmethyl)-1,2,4-triazole?
The IUPAC name of 1-(cyclopenta-1,3-dien-1-ylmethyl)-1,2,4-triazole (CID 139105535) is 1-(cyclopenta-1,3-dien-1-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 1-(cyclopenta-1,3-dien-1-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 1-(cyclopenta-1,3-dien-1-ylmethyl)-1,2,4-triazole is C1=CCC(Cn2cncn2)=C1.
What is the InChIKey of 1-(cyclopenta-1,3-dien-1-ylmethyl)-1,2,4-triazole?
The InChIKey is ZJFDGGOESTUVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3/c1-2-4-8(3-1)5-11-7-9-6-10-11/h1-3,6-7H,4-5H2.
What are the key properties of 1-(cyclopenta-1,3-dien-1-ylmethyl)-1,2,4-triazole?
1-(cyclopenta-1,3-dien-1-ylmethyl)-1,2,4-triazole has a molecular weight of 147.18 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopenta-1,3-dien-1-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 139105535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).