N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile

C24H34Cl2N7O2P — CID 67465949

IUPACN,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1.O=P1(NCCCl)OCCCN1CCCl
InChIInChI=1S/C17H19N5.C7H15Cl2N2O2P/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19;8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h5-7,11-12H,8H2,1-4H3;1-7H2,(H,10,12)
InChIKeyFVBYJDJGUFJNSC-UHFFFAOYSA-N
MW554.46 g/mol
LogP4.81
Rot. Bonds9

About N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile

N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile (PubChem CID 67465949) has the molecular formula C24H34Cl2N7O2P and a molecular weight of 554.46 g/mol. Its IUPAC name is N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound NameN,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
PubChem CID67465949
Molecular FormulaC24H34Cl2N7O2P
Molecular Weight554.46 g/mol
Exact Mass553.19
IUPAC NameN,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1.O=P1(NCCCl)OCCCN1CCCl
InChIInChI=1S/C17H19N5.C7H15Cl2N2O2P/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19;8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h5-7,11-12H,8H2,1-4H3;1-7H2,(H,10,12)
InChIKeyFVBYJDJGUFJNSC-UHFFFAOYSA-N
XLogP4.81
TPSA119.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.46
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

calcium 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
CID 11588025
2-[3-acetyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
CID 54249399
2-[3-(cyanomethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
CID 19349416
2-methyl-2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile
CID 174911049
[4-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenoxy]phenyl] sulfamate
CID 122191592
2-[3-(2-cyanopropan-2-yl)-5-(triazol-2-ylmethyl)phenyl]-2-methylpropanenitrile
CID 123133827
2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-yloxymethyl)phenyl]-2-methylpropanenitrile;formonitrile
CID 143758636
3-chloro-2,2-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 63679034
3-bromo-5-(1,2,4-triazol-1-ylmethyl)benzonitrile
CID 45140952
3-(1,2,4-triazol-1-ylmethyl)benzoic acid
CID 3159713
1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea
CID 55769889
N-tert-butyl-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 143722818

Frequently Asked Questions

What is the IUPAC name of N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile?
The IUPAC name of N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile (CID 67465949) is N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile.
What is the SMILES notation for N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile?
The canonical SMILES for N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile is CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1.O=P1(NCCCl)OCCCN1CCCl.
What is the InChIKey of N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile?
The InChIKey is FVBYJDJGUFJNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5.C7H15Cl2N2O2P/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19;8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h5-7,11-12H,8H2,1-4H3;1-7H2,(H,10,12).
What are the key properties of N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile?
N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile has a molecular weight of 554.46 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 67465949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).