trans-(1R,3S)-3-diethoxyphosphoryl-1-(1H-1,2,4-triazol-5-yl)cyclohexan-1-ol

C12H22N3O4P — CID 11722505

IUPACtrans-(1R,3S)-3-diethoxyphosphoryl-1-(1H-1,2,4-triazol-5-yl)cyclohexan-1-ol
SMILESCCOP(=O)(OCC)[C@H]1CCC[C@](O)(c2ncn[nH]2)C1
InChIInChI=1S/C12H22N3O4P/c1-3-18-20(17,19-4-2)10-6-5-7-12(16,8-10)11-13-9-14-15-11/h9-10,16H,3-8H2,1-2H3,(H,13,14,15)/t10-,12+/m0/s1
InChIKeyPMFZIENRBCVVKV-CMPLNLGQSA-N
MW303.30 g/mol
LogP2.20
Rot. Bonds6

About trans-(1R,3S)-3-diethoxyphosphoryl-1-(1H-1,2,4-triazol-5-yl)cyclohexan-1-ol

trans-(1R,3S)-3-diethoxyphosphoryl-1-(1H-1,2,4-triazol-5-yl)cyclohexan-1-ol (PubChem CID 11722505) has the molecular formula C12H22N3O4P and a molecular weight of 303.30 g/mol. Its IUPAC name is trans-(1R,3S)-3-diethoxyphosphoryl-1-(1H-1,2,4-triazol-5-yl)cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,3S)-3-diethoxyphosphoryl-1-(1H-1,2,4-triazol-5-yl)cyclohexan-1-ol
PubChem CID11722505
Molecular FormulaC12H22N3O4P
Molecular Weight303.30 g/mol
Exact Mass303.13
IUPAC Nametrans-(1R,3S)-3-diethoxyphosphoryl-1-(1H-1,2,4-triazol-5-yl)cyclohexan-1-ol
SMILESCCOP(=O)(OCC)[C@H]1CCC[C@](O)(c2ncn[nH]2)C1
InChIInChI=1S/C12H22N3O4P/c1-3-18-20(17,19-4-2)10-6-5-7-12(16,8-10)11-13-9-14-15-11/h9-10,16H,3-8H2,1-2H3,(H,13,14,15)/t10-,12+/m0/s1
InChIKeyPMFZIENRBCVVKV-CMPLNLGQSA-N
XLogP2.20
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,3S)-3-diethoxyphosphoryl-1-(2-trityl-1,2,4-triazol-3-yl)cyclohexan-1-ol
CID 10030329
ethyl 1-(1H-1,2,4-triazol-5-yl)cyclopentane-1-carboxylate
CID 79471152
(2S,3S,8R)-8-diethoxyphosphoryl-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane;(2S,3S,8S)-8-diethoxyphosphoryl-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane
CID 159126661
2-ethyl-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]benzamide
CID 136539503
5-[4,4-dimethyl-1-(1H-1,2,4-triazol-5-yl)cyclohexyl]-1H-1,2,4-triazole
CID 155490265
3-diethoxyphosphoryl-1,8-dimethyl-11-(1-methyl-5-methylsulfanylpyrazol-3-yl)bicyclo[6.3.1]dodecan-12-ol
CID 166686343
ethyl 1-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carboxylate
CID 79634002
[cyclohexyl(ethoxy)phosphoryl]cyclohexane;[cyclopentyl(ethoxy)phosphoryl]cyclopentane
CID 87645373
4-cyclohexyl-1-methyl-4-(1H-1,2,4-triazol-5-yl)piperidine
CID 151276063
3-diethoxyphosphorylcyclobutan-1-amine
CID 10727016
CID 134963868
CID 134963868
4-cyclohexyl-5-diethoxyphosphoryl-1H-pyrazole
CID 46189752

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-3-diethoxyphosphoryl-1-(1H-1,2,4-triazol-5-yl)cyclohexan-1-ol?
The IUPAC name of trans-(1R,3S)-3-diethoxyphosphoryl-1-(1H-1,2,4-triazol-5-yl)cyclohexan-1-ol (CID 11722505) is trans-(1R,3S)-3-diethoxyphosphoryl-1-(1H-1,2,4-triazol-5-yl)cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,3S)-3-diethoxyphosphoryl-1-(1H-1,2,4-triazol-5-yl)cyclohexan-1-ol?
The canonical SMILES for trans-(1R,3S)-3-diethoxyphosphoryl-1-(1H-1,2,4-triazol-5-yl)cyclohexan-1-ol is CCOP(=O)(OCC)[C@H]1CCC[C@](O)(c2ncn[nH]2)C1.
What is the InChIKey of trans-(1R,3S)-3-diethoxyphosphoryl-1-(1H-1,2,4-triazol-5-yl)cyclohexan-1-ol?
The InChIKey is PMFZIENRBCVVKV-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H22N3O4P/c1-3-18-20(17,19-4-2)10-6-5-7-12(16,8-10)11-13-9-14-15-11/h9-10,16H,3-8H2,1-2H3,(H,13,14,15)/t10-,12+/m0/s1.
What are the key properties of trans-(1R,3S)-3-diethoxyphosphoryl-1-(1H-1,2,4-triazol-5-yl)cyclohexan-1-ol?
trans-(1R,3S)-3-diethoxyphosphoryl-1-(1H-1,2,4-triazol-5-yl)cyclohexan-1-ol has a molecular weight of 303.30 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-3-diethoxyphosphoryl-1-(1H-1,2,4-triazol-5-yl)cyclohexan-1-ol is sourced from PubChem (CID 11722505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).