1-[(1S)-cyclohexa-2,4-dien-1-yl]-1,2,4-triazole

C8H9N3 — CID 124638456

IUPAC1-[(1S)-cyclohexa-2,4-dien-1-yl]-1,2,4-triazole
SMILESC1=CC[C@H](n2cncn2)C=C1
InChIInChI=1S/C8H9N3/c1-2-4-8(5-3-1)11-7-9-6-10-11/h1-4,6-8H,5H2/t8-/m1/s1
InChIKeyIXWYHSNTJAYUNU-MRVPVSSYSA-N
MW147.18 g/mol
LogP1.34
Rot. Bonds1

About 1-[(1S)-cyclohexa-2,4-dien-1-yl]-1,2,4-triazole

1-[(1S)-cyclohexa-2,4-dien-1-yl]-1,2,4-triazole (PubChem CID 124638456) has the molecular formula C8H9N3 and a molecular weight of 147.18 g/mol. Its IUPAC name is 1-[(1S)-cyclohexa-2,4-dien-1-yl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[(1S)-cyclohexa-2,4-dien-1-yl]-1,2,4-triazole
PubChem CID124638456
Molecular FormulaC8H9N3
Molecular Weight147.18 g/mol
Exact Mass147.08
IUPAC Name1-[(1S)-cyclohexa-2,4-dien-1-yl]-1,2,4-triazole
SMILESC1=CC[C@H](n2cncn2)C=C1
InChIInChI=1S/C8H9N3/c1-2-4-8(5-3-1)11-7-9-6-10-11/h1-4,6-8H,5H2/t8-/m1/s1
InChIKeyIXWYHSNTJAYUNU-MRVPVSSYSA-N
XLogP1.34
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 51.34
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-(1,3,5-Trifluorocyclohexa-2,4-dien-1-yl)-1,2,4-triazole
CID 173151556
1h-1Phenyl-tetrazole
CID 176472674
1-[(1-Ethenylcyclohexa-2,4-dien-1-yl)methyl]-1,2,4-triazole
CID 19813965
1-Deca-2,9-dienyl-1,2,4-triazole
CID 57203582
1-[1-(2H-pyrrol-5-yl)ethyl]-1,2,4-triazole
CID 58270149
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-(3-Azidocyclohexen-1-yl)-1,2,4-triazole
CID 121317476
1-[(4-Methylcyclohexa-1,3-dien-1-yl)methyl]-1,2,4-triazole
CID 122591774
1-Pent-3-en-2-yl-1,2,4-triazole
CID 123592496
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-[(1S)-cyclohexa-2,4-dien-1-yl]-1,2,4-triazole?
The IUPAC name of 1-[(1S)-cyclohexa-2,4-dien-1-yl]-1,2,4-triazole (CID 124638456) is 1-[(1S)-cyclohexa-2,4-dien-1-yl]-1,2,4-triazole.
What is the SMILES notation for 1-[(1S)-cyclohexa-2,4-dien-1-yl]-1,2,4-triazole?
The canonical SMILES for 1-[(1S)-cyclohexa-2,4-dien-1-yl]-1,2,4-triazole is C1=CC[C@H](n2cncn2)C=C1.
What is the InChIKey of 1-[(1S)-cyclohexa-2,4-dien-1-yl]-1,2,4-triazole?
The InChIKey is IXWYHSNTJAYUNU-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H9N3/c1-2-4-8(5-3-1)11-7-9-6-10-11/h1-4,6-8H,5H2/t8-/m1/s1.
What are the key properties of 1-[(1S)-cyclohexa-2,4-dien-1-yl]-1,2,4-triazole?
1-[(1S)-cyclohexa-2,4-dien-1-yl]-1,2,4-triazole has a molecular weight of 147.18 g/mol, XLogP of 1.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-cyclohexa-2,4-dien-1-yl]-1,2,4-triazole is sourced from PubChem (CID 124638456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).