6-(1H-1,2,4-triazol-5-yl)hexanal

C8H13N3O — CID 23285079

IUPAC6-(1H-1,2,4-triazol-5-yl)hexanal
SMILESO=CCCCCCc1ncn[nH]1
InChIInChI=1S/C8H13N3O/c12-6-4-2-1-3-5-8-9-7-10-11-8/h6-7H,1-5H2,(H,9,10,11)
InChIKeyLXWJFKSPAHRPMJ-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.11
Rot. Bonds6

About 6-(1H-1,2,4-triazol-5-yl)hexanal

6-(1H-1,2,4-triazol-5-yl)hexanal (PubChem CID 23285079) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 6-(1H-1,2,4-triazol-5-yl)hexanal.

Molecular Properties

Compound Name6-(1H-1,2,4-triazol-5-yl)hexanal
PubChem CID23285079
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name6-(1H-1,2,4-triazol-5-yl)hexanal
SMILESO=CCCCCCc1ncn[nH]1
InChIInChI=1S/C8H13N3O/c12-6-4-2-1-3-5-8-9-7-10-11-8/h6-7H,1-5H2,(H,9,10,11)
InChIKeyLXWJFKSPAHRPMJ-UHFFFAOYSA-N
XLogP1.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(1H-1,2,4-triazol-5-yl)hexan-2-one
CID 20136533
2-(1H-1,2,4-triazol-3-yl)acetaldehyde
CID 21417244
5-(1H-1,2,4-triazol-5-yl)pentanal
CID 23284937
3-(1H-1,2,4-triazol-3-yl)propanal
CID 23284967
1-(1H-1,2,4-triazol-5-yl)pentan-3-one
CID 53852693
17-(1H-1,2,4-triazol-5-yl)heptadecan-2-one
CID 57817719
1-(1H-1,2,4-triazol-5-yl)pentan-2-one
CID 69846680
5-(1H-1,2,4-triazol-5-yl)pentan-2-one
CID 70539233
16-(1H-1,2,4-triazol-5-yl)hexadecan-2-one
CID 70540310
methyl 5-(4H-1,2,4-triazol-3-yl)pentanoate
CID 86726537
1-(1H-1,2,4-triazol-5-yl)heptan-3-one
CID 154507982
N-methyl-9-(1H-1,2,4-triazol-5-yl)nonanamide
CID 169964057

Frequently Asked Questions

What is the IUPAC name of 6-(1H-1,2,4-triazol-5-yl)hexanal?
The IUPAC name of 6-(1H-1,2,4-triazol-5-yl)hexanal (CID 23285079) is 6-(1H-1,2,4-triazol-5-yl)hexanal.
What is the SMILES notation for 6-(1H-1,2,4-triazol-5-yl)hexanal?
The canonical SMILES for 6-(1H-1,2,4-triazol-5-yl)hexanal is O=CCCCCCc1ncn[nH]1.
What is the InChIKey of 6-(1H-1,2,4-triazol-5-yl)hexanal?
The InChIKey is LXWJFKSPAHRPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c12-6-4-2-1-3-5-8-9-7-10-11-8/h6-7H,1-5H2,(H,9,10,11).
What are the key properties of 6-(1H-1,2,4-triazol-5-yl)hexanal?
6-(1H-1,2,4-triazol-5-yl)hexanal has a molecular weight of 167.21 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-1,2,4-triazol-5-yl)hexanal is sourced from PubChem (CID 23285079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).