[1-[(aminomethylideneamino)methylideneamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-yl] methyl hydrogen phosphate

C14H17F2N6O4P — CID 91266760

IUPAC[1-[(aminomethylideneamino)methylideneamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-yl] methyl hydrogen phosphate
SMILESCOP(=O)(O)OC(C/N=C/N=C/N)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C14H17F2N6O4P/c1-25-27(23,24)26-14(5-18-8-19-7-17,6-22-10-20-9-21-22)12-3-2-11(15)4-13(12)16/h2-4,7-10H,5-6H2,1H3,(H,23,24)(H2,17,18,19)
InChIKeyPFRZINJTZMTYTQ-UHFFFAOYSA-N
MW402.30 g/mol
LogP1.23
Rot. Bonds9

About [1-[(aminomethylideneamino)methylideneamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-yl] methyl hydrogen phosphate

[1-[(aminomethylideneamino)methylideneamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-yl] methyl hydrogen phosphate (PubChem CID 91266760) has the molecular formula C14H17F2N6O4P and a molecular weight of 402.30 g/mol. Its IUPAC name is [1-[(aminomethylideneamino)methylideneamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-yl] methyl hydrogen phosphate.

Molecular Properties

Compound Name[1-[(aminomethylideneamino)methylideneamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-yl] methyl hydrogen phosphate
PubChem CID91266760
Molecular FormulaC14H17F2N6O4P
Molecular Weight402.30 g/mol
Exact Mass402.10
IUPAC Name[1-[(aminomethylideneamino)methylideneamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-yl] methyl hydrogen phosphate
SMILESCOP(=O)(O)OC(C/N=C/N=C/N)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C14H17F2N6O4P/c1-25-27(23,24)26-14(5-18-8-19-7-17,6-22-10-20-9-21-22)12-3-2-11(15)4-13(12)16/h2-4,7-10H,5-6H2,1H3,(H,23,24)(H2,17,18,19)
InChIKeyPFRZINJTZMTYTQ-UHFFFAOYSA-N
XLogP1.23
TPSA137.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.30
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] undecyl hydrogen phosphate
CID 11156957
1-[2-(2,4-difluorophenyl)-2-methoxy-3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazole
CID 90757078
[2-acetyloxy-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propyl] acetate
CID 21459695
[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]phosphonic acid
CID 175171428
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875
2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 10988840
(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-one
CID 141476977
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-1,2,4-triazole;methane
CID 159552172
3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1,2,4-triazol-1-yl)butanehydrazide
CID 19973099
[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2,12-dibromododecanoate
CID 44560540

Frequently Asked Questions

What is the IUPAC name of [1-[(aminomethylideneamino)methylideneamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-yl] methyl hydrogen phosphate?
The IUPAC name of [1-[(aminomethylideneamino)methylideneamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-yl] methyl hydrogen phosphate (CID 91266760) is [1-[(aminomethylideneamino)methylideneamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-yl] methyl hydrogen phosphate.
What is the SMILES notation for [1-[(aminomethylideneamino)methylideneamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-yl] methyl hydrogen phosphate?
The canonical SMILES for [1-[(aminomethylideneamino)methylideneamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-yl] methyl hydrogen phosphate is COP(=O)(O)OC(C/N=C/N=C/N)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of [1-[(aminomethylideneamino)methylideneamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-yl] methyl hydrogen phosphate?
The InChIKey is PFRZINJTZMTYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N6O4P/c1-25-27(23,24)26-14(5-18-8-19-7-17,6-22-10-20-9-21-22)12-3-2-11(15)4-13(12)16/h2-4,7-10H,5-6H2,1H3,(H,23,24)(H2,17,18,19).
What are the key properties of [1-[(aminomethylideneamino)methylideneamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-yl] methyl hydrogen phosphate?
[1-[(aminomethylideneamino)methylideneamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-yl] methyl hydrogen phosphate has a molecular weight of 402.30 g/mol, XLogP of 1.23, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(aminomethylideneamino)methylideneamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-yl] methyl hydrogen phosphate is sourced from PubChem (CID 91266760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).