[2-(5-hexyltriazol-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid

C10H21N3O7P2 — CID 162652083

IUPAC[2-(5-hexyltriazol-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid
SMILESCCCCCCc1cnnn1CC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C10H21N3O7P2/c1-2-3-4-5-6-9-7-11-12-13(9)8-10(14,21(15,16)17)22(18,19)20/h7,14H,2-6,8H2,1H3,(H2,15,16,17)(H2,18,19,20)
InChIKeyGPAFQYUPOLCQDO-UHFFFAOYSA-N
MW357.24 g/mol
LogP0.40
Rot. Bonds9

About [2-(5-hexyltriazol-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid

[2-(5-hexyltriazol-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid (PubChem CID 162652083) has the molecular formula C10H21N3O7P2 and a molecular weight of 357.24 g/mol. Its IUPAC name is [2-(5-hexyltriazol-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-(5-hexyltriazol-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid
PubChem CID162652083
Molecular FormulaC10H21N3O7P2
Molecular Weight357.24 g/mol
Exact Mass357.09
IUPAC Name[2-(5-hexyltriazol-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid
SMILESCCCCCCc1cnnn1CC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C10H21N3O7P2/c1-2-3-4-5-6-9-7-11-12-13(9)8-10(14,21(15,16)17)22(18,19)20/h7,14H,2-6,8H2,1H3,(H2,15,16,17)(H2,18,19,20)
InChIKeyGPAFQYUPOLCQDO-UHFFFAOYSA-N
XLogP0.40
TPSA166.00 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 50.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-heptyl-1-(2-methylpropyl)triazole
CID 126571203
(3S)-3-[[5-(6,6-dimethyloctyl)triazol-1-yl]methyl]-4,4-dimethylhexan-3-ol
CID 139460201
(3S)-2,2-dimethyl-3-[[5-[4-(2-methylbutan-2-ylamino)butyl]triazol-1-yl]methyl]pentan-3-ol
CID 146352729
5-hexyl-1-(6-methylheptyl)triazole
CID 126566666
[1-hydroxy-2-(5-phenyltriazol-1-yl)-1-phosphonoethyl]phosphonic acid
CID 162666497
3-[3-[(2S)-2-ethyl-2-hydroxy-3,3-dimethylnonyl]triazol-4-yl]-N-(5-methylnonan-5-yl)propanamide
CID 155370066
3-(3-propyltriazol-4-yl)propan-1-ol
CID 114690518
(1-hydroxy-1-phosphonohenicosyl)phosphonic acid
CID 57218930
5-butyl-1-(7-methyloctyl)triazole
CID 69281455
5-(5-butyltriazol-1-yl)pentanal
CID 87815003
tetrasodium;hydride;tetrakis((1-hydroxy-1-phosphonononyl)phosphonic acid)
CID 173412899
2-amino-2-[(3-octadecyltriazol-4-yl)methyl]propane-1,3-diol
CID 172966629

Frequently Asked Questions

What is the IUPAC name of [2-(5-hexyltriazol-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid?
The IUPAC name of [2-(5-hexyltriazol-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid (CID 162652083) is [2-(5-hexyltriazol-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid.
What is the SMILES notation for [2-(5-hexyltriazol-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid?
The canonical SMILES for [2-(5-hexyltriazol-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid is CCCCCCc1cnnn1CC(O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [2-(5-hexyltriazol-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid?
The InChIKey is GPAFQYUPOLCQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O7P2/c1-2-3-4-5-6-9-7-11-12-13(9)8-10(14,21(15,16)17)22(18,19)20/h7,14H,2-6,8H2,1H3,(H2,15,16,17)(H2,18,19,20).
What are the key properties of [2-(5-hexyltriazol-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid?
[2-(5-hexyltriazol-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid has a molecular weight of 357.24 g/mol, XLogP of 0.40, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-hexyltriazol-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid is sourced from PubChem (CID 162652083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).