5-amino-1-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]triazole-4-carboxamide

C14H26F2N5O4P — CID 44512736

IUPAC5-amino-1-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]triazole-4-carboxamide
SMILESCC(C)OP(=O)(OC(C)C)C(F)(F)CCCCn1nnc(C(N)=O)c1N
InChIInChI=1S/C14H26F2N5O4P/c1-9(2)24-26(23,25-10(3)4)14(15,16)7-5-6-8-21-12(17)11(13(18)22)19-20-21/h9-10H,5-8,17H2,1-4H3,(H2,18,22)
InChIKeyVNCFNTPGYLAXKS-UHFFFAOYSA-N
MW397.36 g/mol
LogP2.77
Rot. Bonds11

About 5-amino-1-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]triazole-4-carboxamide

5-amino-1-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]triazole-4-carboxamide (PubChem CID 44512736) has the molecular formula C14H26F2N5O4P and a molecular weight of 397.36 g/mol. Its IUPAC name is 5-amino-1-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]triazole-4-carboxamide
PubChem CID44512736
Molecular FormulaC14H26F2N5O4P
Molecular Weight397.36 g/mol
Exact Mass397.17
IUPAC Name5-amino-1-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]triazole-4-carboxamide
SMILESCC(C)OP(=O)(OC(C)C)C(F)(F)CCCCn1nnc(C(N)=O)c1N
InChIInChI=1S/C14H26F2N5O4P/c1-9(2)24-26(23,25-10(3)4)14(15,16)7-5-6-8-21-12(17)11(13(18)22)19-20-21/h9-10H,5-8,17H2,1-4H3,(H2,18,22)
InChIKeyVNCFNTPGYLAXKS-UHFFFAOYSA-N
XLogP2.77
TPSA135.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]triazole-4-carboxamide?
The IUPAC name of 5-amino-1-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]triazole-4-carboxamide (CID 44512736) is 5-amino-1-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]triazole-4-carboxamide is CC(C)OP(=O)(OC(C)C)C(F)(F)CCCCn1nnc(C(N)=O)c1N.
What is the InChIKey of 5-amino-1-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]triazole-4-carboxamide?
The InChIKey is VNCFNTPGYLAXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F2N5O4P/c1-9(2)24-26(23,25-10(3)4)14(15,16)7-5-6-8-21-12(17)11(13(18)22)19-20-21/h9-10H,5-8,17H2,1-4H3,(H2,18,22).
What are the key properties of 5-amino-1-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]triazole-4-carboxamide?
5-amino-1-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]triazole-4-carboxamide has a molecular weight of 397.36 g/mol, XLogP of 2.77, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[5-di(propan-2-yloxy)phosphoryl-5,5-difluoropentyl]triazole-4-carboxamide is sourced from PubChem (CID 44512736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).